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

C17H23N5OS — CID 56891491

IUPAC2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC[C@@H]3CCCO3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H23N5OS/c1-12-20-15-5-8-22(17-18-6-10-24-17)7-4-14(15)16(21-12)19-11-13-3-2-9-23-13/h6,10,13H,2-5,7-9,11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyLIKBUSAAHPTBCJ-ZDUSSCGKSA-N
MW345.47 g/mol
LogP2.44
Rot. Bonds4

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

2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56891491) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56891491
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC[C@@H]3CCCO3)n1)CCN(c1nccs1)CC2
InChIInChI=1S/C17H23N5OS/c1-12-20-15-5-8-22(17-18-6-10-24-17)7-4-14(15)16(21-12)19-11-13-3-2-9-23-13/h6,10,13H,2-5,7-9,11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyLIKBUSAAHPTBCJ-ZDUSSCGKSA-N
XLogP2.44
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56891491) is 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NC[C@@H]3CCCO3)n1)CCN(c1nccs1)CC2.
What is the InChIKey of 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is LIKBUSAAHPTBCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-20-15-5-8-22(17-18-6-10-24-17)7-4-14(15)16(21-12)19-11-13-3-2-9-23-13/h6,10,13H,2-5,7-9,11H2,1H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 345.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56891491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).