acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)

C112H114N10O17S5 — CID 163330323

IUPACacetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.CC(=O)O
InChIInChI=1S/5C22H22N2O3S.C2H4O2/c5*1-3-13-26-21(25)19-15(2)23-22(28)24-20(19)17-9-11-18(12-10-17)27-14-16-7-5-4-6-8-16;1-2(3)4/h5*3-12,20H,1,13-14H2,2H3,(H2,23,24,28);1H3,(H,3,4)
InChIKeyUCBNEAWXVPZTBH-UHFFFAOYSA-N
MW2032.53 g/mol
LogP19.03
Rot. Bonds35

About acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)

acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate) (PubChem CID 163330323) has the molecular formula C112H114N10O17S5 and a molecular weight of 2032.53 g/mol. Its IUPAC name is acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate).

Molecular Properties

Compound Nameacetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
PubChem CID163330323
Molecular FormulaC112H114N10O17S5
Molecular Weight2032.53 g/mol
Exact Mass2030.70
IUPAC Nameacetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)
SMILESC=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.CC(=O)O
InChIInChI=1S/5C22H22N2O3S.C2H4O2/c5*1-3-13-26-21(25)19-15(2)23-22(28)24-20(19)17-9-11-18(12-10-17)27-14-16-7-5-4-6-8-16;1-2(3)4/h5*3-12,20H,1,13-14H2,2H3,(H2,23,24,28);1H3,(H,3,4)
InChIKeyUCBNEAWXVPZTBH-UHFFFAOYSA-N
XLogP19.03
TPSA335.25 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.53
LogP ≤ 519.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
benzyl (4S)-6-methyl-4-[4-(3-methylbutoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604077
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
2-methoxyethyl 4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3926807
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
prop-2-enyl 6-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23833479
(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1034010
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)?
The IUPAC name of acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate) (CID 163330323) is acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate).
What is the SMILES notation for acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)?
The canonical SMILES for acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate) is C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OCc2ccccc2)cc1.CC(=O)O.
What is the InChIKey of acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)?
The InChIKey is UCBNEAWXVPZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H22N2O3S.C2H4O2/c5*1-3-13-26-21(25)19-15(2)23-22(28)24-20(19)17-9-11-18(12-10-17)27-14-16-7-5-4-6-8-16;1-2(3)4/h5*3-12,20H,1,13-14H2,2H3,(H2,23,24,28);1H3,(H,3,4).
What are the key properties of acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate)?
acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate) has a molecular weight of 2032.53 g/mol, XLogP of 19.03, 35 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis(prop-2-enyl 6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate) is sourced from PubChem (CID 163330323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).