[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C18H16Cl2N4O2 — CID 169197293

IUPAC[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3cc4c(Cl)c(Cl)ccc4n3[C@H]2C)nc1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-23(18(25)17-21-8-12(26-2)9-22-17)6-5-11-7-13-15(24(10)11)4-3-14(19)16(13)20/h3-4,7-10H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyXRNBTGWMXDSQQX-JTQLQIEISA-N
MW391.26 g/mol
LogP3.96
Rot. Bonds2

About [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197293) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197293
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3cc4c(Cl)c(Cl)ccc4n3[C@H]2C)nc1
InChIInChI=1S/C18H16Cl2N4O2/c1-10-23(18(25)17-21-8-12(26-2)9-22-17)6-5-11-7-13-15(24(10)11)4-3-14(19)16(13)20/h3-4,7-10H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyXRNBTGWMXDSQQX-JTQLQIEISA-N
XLogP3.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 170170541
[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 169197379
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane
CID 169197260
(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
CID 169197134
(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
CID 169197232
[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 169197223
2-[6,7-dichloro-2-(5-methoxypyrimidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetonitrile
CID 169197248
[(4S)-6,7-dichloro-4-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 169197353
3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid
CID 118210830
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane
CID 169197211
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259
(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322542

Frequently Asked Questions

What is the IUPAC name of [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197293) is [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CCc3cc4c(Cl)c(Cl)ccc4n3[C@H]2C)nc1.
What is the InChIKey of [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is XRNBTGWMXDSQQX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-10-23(18(25)17-21-8-12(26-2)9-22-17)6-5-11-7-13-15(24(10)11)4-3-14(19)16(13)20/h3-4,7-10H,5-6H2,1-2H3/t10-/m0/s1.
What are the key properties of [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 391.26 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6,7-dichloro-1-methyl-3,4-dihydro-1H-pyrimido[1,6-a]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).