5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one

C20H21ClN6O3 — CID 118062944

IUPAC5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCOCC1(OC)CCc2[nH]c3ncnc(Nc4cc5[nH]c(=O)[nH]c5cc4Cl)c3c2C1
InChIInChI=1S/C20H21ClN6O3/c1-29-8-20(30-2)4-3-12-10(7-20)16-17(24-12)22-9-23-18(16)25-13-6-15-14(5-11(13)21)26-19(28)27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,26,27,28)(H2,22,23,24,25)
InChIKeySZPWQKWDJYFALP-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.04
Rot. Bonds5

About 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 118062944) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID118062944
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCOCC1(OC)CCc2[nH]c3ncnc(Nc4cc5[nH]c(=O)[nH]c5cc4Cl)c3c2C1
InChIInChI=1S/C20H21ClN6O3/c1-29-8-20(30-2)4-3-12-10(7-20)16-17(24-12)22-9-23-18(16)25-13-6-15-14(5-11(13)21)26-19(28)27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,26,27,28)(H2,22,23,24,25)
InChIKeySZPWQKWDJYFALP-UHFFFAOYSA-N
XLogP3.04
TPSA120.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one
CID 136644890
6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014810
N-(4,5-dimethyl-2-propan-2-yloxyphenyl)-6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-amine
CID 123754672
(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062918
4-(5-chloro-2-methoxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 72549732
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(5-fluoro-2-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159568357
N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 13492281
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 158961107
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160580880
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160910819
N,N-dimethyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 72548095

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 118062944) is 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one is COCC1(OC)CCc2[nH]c3ncnc(Nc4cc5[nH]c(=O)[nH]c5cc4Cl)c3c2C1.
What is the InChIKey of 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SZPWQKWDJYFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-29-8-20(30-2)4-3-12-10(7-20)16-17(24-12)22-9-23-18(16)25-13-6-15-14(5-11(13)21)26-19(28)27-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,26,27,28)(H2,22,23,24,25).
What are the key properties of 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 428.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 118062944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).