N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C13H20N4S — CID 117102330

IUPACN-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(NCC3CC3)n1)CCNCC2
InChIInChI=1S/C13H20N4S/c1-18-13-16-11-5-7-14-6-4-10(11)12(17-13)15-8-9-2-3-9/h9,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyAOESTIQPXHQIAT-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.71
Rot. Bonds4

About N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102330) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102330
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCSc1nc2c(c(NCC3CC3)n1)CCNCC2
InChIInChI=1S/C13H20N4S/c1-18-13-16-11-5-7-14-6-4-10(11)12(17-13)15-8-9-2-3-9/h9,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyAOESTIQPXHQIAT-UHFFFAOYSA-N
XLogP1.71
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone
CID 46992524
N-(cyclobutylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145300
N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102304
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-(cyclopropylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101707
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95877228
2-methylsulfanyl-4-piperazin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117102036
N-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101803
N,N-diethyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 117102022
cyclopropyl-[4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]piperidin-1-yl]methanone
CID 56893346
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50959211
N-(3-methoxyphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101821

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102330) is N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CSc1nc2c(c(NCC3CC3)n1)CCNCC2.
What is the InChIKey of N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is AOESTIQPXHQIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-18-13-16-11-5-7-14-6-4-10(11)12(17-13)15-8-9-2-3-9/h9,14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 264.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).