[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C15H19N5O2S — CID 56882142

IUPAC[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ncnc(NCCO)c3CC2)cs1
InChIInChI=1S/C15H19N5O2S/c1-10-19-13(8-23-10)15(22)20-5-2-11-12(3-6-20)17-9-18-14(11)16-4-7-21/h8-9,21H,2-7H2,1H3,(H,16,17,18)
InChIKeyTXPWVUSQBWWZML-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.89
Rot. Bonds4

About [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 56882142) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID56882142
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ncnc(NCCO)c3CC2)cs1
InChIInChI=1S/C15H19N5O2S/c1-10-19-13(8-23-10)15(22)20-5-2-11-12(3-6-20)17-9-18-14(11)16-4-7-21/h8-9,21H,2-7H2,1H3,(H,16,17,18)
InChIKeyTXPWVUSQBWWZML-UHFFFAOYSA-N
XLogP0.89
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 56882142) is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCc3ncnc(NCCO)c3CC2)cs1.
What is the InChIKey of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is TXPWVUSQBWWZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-10-19-13(8-23-10)15(22)20-5-2-11-12(3-6-20)17-9-18-14(11)16-4-7-21/h8-9,21H,2-7H2,1H3,(H,16,17,18).
What are the key properties of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 333.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56882142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).