propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C26H32N4O3S — CID 92518030

IUPACpropan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCc1ccccc1NC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H32N4O3S/c1-6-18-10-8-9-11-21(18)28-25(32)27-20-14-12-19(13-15-20)23-22(24(31)33-16(3)4)17(5)30(7-2)26(34)29-23/h8-16,23H,6-7H2,1-5H3,(H,29,34)(H2,27,28,32)/t23-/m1/s1
InChIKeyWRSFRQNQWVSKGU-HSZRJFAPSA-N
MW480.63 g/mol
LogP5.37
Rot. Bonds7

About propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92518030) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID92518030
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Namepropan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCc1ccccc1NC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H32N4O3S/c1-6-18-10-8-9-11-21(18)28-25(32)27-20-14-12-19(13-15-20)23-22(24(31)33-16(3)4)17(5)30(7-2)26(34)29-23/h8-16,23H,6-7H2,1-5H3,(H,29,34)(H2,27,28,32)/t23-/m1/s1
InChIKeyWRSFRQNQWVSKGU-HSZRJFAPSA-N
XLogP5.37
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92518030) is propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCc1ccccc1NC(=O)Nc1ccc([C@H]2NC(=S)N(CC)C(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WRSFRQNQWVSKGU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-6-18-10-8-9-11-21(18)28-25(32)27-20-14-12-19(13-15-20)23-22(24(31)33-16(3)4)17(5)30(7-2)26(34)29-23/h8-16,23H,6-7H2,1-5H3,(H,29,34)(H2,27,28,32)/t23-/m1/s1.
What are the key properties of propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6R)-3-ethyl-6-[4-[(2-ethylphenyl)carbamoylamino]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92518030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).