propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H29N3O3S — CID 42663287

IUPACpropan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCC3)cc2)NC(=S)N1C
InChIInChI=1S/C22H29N3O3S/c1-13(2)28-21(27)18-14(3)25(4)22(29)24-19(18)15-9-11-17(12-10-15)23-20(26)16-7-5-6-8-16/h9-13,16,19H,5-8H2,1-4H3,(H,23,26)(H,24,29)
InChIKeyIIWHCOPCWPMFHE-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.90
Rot. Bonds5

About propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42663287) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42663287
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namepropan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCC3)cc2)NC(=S)N1C
InChIInChI=1S/C22H29N3O3S/c1-13(2)28-21(27)18-14(3)25(4)22(29)24-19(18)15-9-11-17(12-10-15)23-20(26)16-7-5-6-8-16/h9-13,16,19H,5-8H2,1-4H3,(H,23,26)(H,24,29)
InChIKeyIIWHCOPCWPMFHE-UHFFFAOYSA-N
XLogP3.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 6-[4-(cyclohexanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 5203512
2-methylpropyl 6-[4-(cyclobutanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3882194
propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3683580
propan-2-yl 6-[4-(decanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663292
propan-2-yl 3,4-dimethyl-6-[4-(nonanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42663294
propan-2-yl 3,4-dimethyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4291468
propan-2-yl 6-[4-[(4-butoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4282288
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
2-methylpropyl 6-[4-(cyclopentanecarbonylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3330443
2-methylpropyl (6S)-3,4-dimethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101732
2-methylpropyl 6-[4-(dimethylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3475189
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42663287) is propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(NC(=O)C3CCCC3)cc2)NC(=S)N1C.
What is the InChIKey of propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IIWHCOPCWPMFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-13(2)28-21(27)18-14(3)25(4)22(29)24-19(18)15-9-11-17(12-10-15)23-20(26)16-7-5-6-8-16/h9-13,16,19H,5-8H2,1-4H3,(H,23,26)(H,24,29).
What are the key properties of propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[4-(cyclopentanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).