7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H25N5S — CID 56882870

IUPAC7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3nccs3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C18H25N5S/c1-13-21-16-6-10-23(12-14-2-3-14)9-5-15(16)18(22-13)20-7-4-17-19-8-11-24-17/h8,11,14H,2-7,9-10,12H2,1H3,(H,20,21,22)
InChIKeyXTPOOWVSRZXEKG-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.71
Rot. Bonds6

About 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56882870) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56882870
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NCCc3nccs3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C18H25N5S/c1-13-21-16-6-10-23(12-14-2-3-14)9-5-15(16)18(22-13)20-7-4-17-19-8-11-24-17/h8,11,14H,2-7,9-10,12H2,1H3,(H,20,21,22)
InChIKeyXTPOOWVSRZXEKG-UHFFFAOYSA-N
XLogP2.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56882870) is 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NCCc3nccs3)n1)CCN(CC1CC1)CC2.
What is the InChIKey of 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XTPOOWVSRZXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-13-21-16-6-10-23(12-14-2-3-14)9-5-15(16)18(22-13)20-7-4-17-19-8-11-24-17/h8,11,14H,2-7,9-10,12H2,1H3,(H,20,21,22).
What are the key properties of 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 343.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56882870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).