4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one

C16H22N6O — CID 56889187

IUPAC4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
SMILESCc1cc(C)n(CCNc2ncnc3c2CCNCC3)c(=O)n1
InChIInChI=1S/C16H22N6O/c1-11-9-12(2)22(16(23)21-11)8-7-18-15-13-3-5-17-6-4-14(13)19-10-20-15/h9-10,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyJTPFYCVYBODPDI-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.45
Rot. Bonds4

About 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one

4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one (PubChem CID 56889187) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
PubChem CID56889187
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
SMILESCc1cc(C)n(CCNc2ncnc3c2CCNCC3)c(=O)n1
InChIInChI=1S/C16H22N6O/c1-11-9-12(2)22(16(23)21-11)8-7-18-15-13-3-5-17-6-4-14(13)19-10-20-15/h9-10,17H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyJTPFYCVYBODPDI-UHFFFAOYSA-N
XLogP0.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70757601
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
CID 56882374
1-[2-(tert-butylamino)ethyl]-4,6-dimethylpyrimidin-2-one
CID 61386997
1-[2-[[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one
CID 91784963
1-[2-(cyclohexylamino)ethyl]-4,6-dimethylpyrimidin-2-one
CID 62564492
1-[2-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4,6-dimethylpyrimidin-2-one
CID 56915336
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 154889878
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
4,6-dimethyl-1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one
CID 62563288
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56882354
N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903805

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one (CID 56889187) is 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one is Cc1cc(C)n(CCNc2ncnc3c2CCNCC3)c(=O)n1.
What is the InChIKey of 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one?
The InChIKey is JTPFYCVYBODPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-11-9-12(2)22(16(23)21-11)8-7-18-15-13-3-5-17-6-4-14(13)19-10-20-15/h9-10,17H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one?
4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one is sourced from PubChem (CID 56889187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).