N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H22N6O — CID 56892905

IUPACN-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3noc(C4CC4)n3)n1)CCNCC2
InChIInChI=1S/C16H22N6O/c1-10-19-13-5-8-17-7-4-12(13)15(20-10)18-9-6-14-21-16(23-22-14)11-2-3-11/h11,17H,2-9H2,1H3,(H,18,19,20)
InChIKeyNVSIFNBWDCFKAI-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.39
Rot. Bonds5

About N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56892905) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56892905
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3noc(C4CC4)n3)n1)CCNCC2
InChIInChI=1S/C16H22N6O/c1-10-19-13-5-8-17-7-4-12(13)15(20-10)18-9-6-14-21-16(23-22-14)11-2-3-11/h11,17H,2-9H2,1H3,(H,18,19,20)
InChIKeyNVSIFNBWDCFKAI-UHFFFAOYSA-N
XLogP1.39
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56899155
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70747193
2-methyl-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50977974
2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine;hydrochloride
CID 53433662
4-N-[2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 72940735
N-tert-butyl-2-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]acetamide
CID 50957422
N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50975842
3-but-3-ynyl-5-piperidin-4-yl-1,2,4-oxadiazole
CID 130015814
N-(cyclobutylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145300
2-cyclopentyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913668
3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethylamino]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 163309999
2-methyl-N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145315

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56892905) is N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCc3noc(C4CC4)n3)n1)CCNCC2.
What is the InChIKey of N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is NVSIFNBWDCFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-10-19-13-5-8-17-7-4-12(13)15(20-10)18-9-6-14-21-16(23-22-14)11-2-3-11/h11,17H,2-9H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 314.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56892905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).