[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone

C19H25N5O2 — CID 56903896

IUPAC[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1nc2c(c(NC3CCCOC3)n1)CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C19H25N5O2/c1-13-21-16-7-10-24(19(25)17-5-2-8-20-17)9-6-15(16)18(22-13)23-14-4-3-11-26-12-14/h2,5,8,14,20H,3-4,6-7,9-12H2,1H3,(H,21,22,23)
InChIKeyHLYVPUOGAIZIJX-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.95
Rot. Bonds3

About [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone

[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 56903896) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID56903896
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1nc2c(c(NC3CCCOC3)n1)CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C19H25N5O2/c1-13-21-16-7-10-24(19(25)17-5-2-8-20-17)9-6-15(16)18(22-13)23-14-4-3-11-26-12-14/h2,5,8,14,20H,3-4,6-7,9-12H2,1H3,(H,21,22,23)
InChIKeyHLYVPUOGAIZIJX-UHFFFAOYSA-N
XLogP1.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone (CID 56903896) is [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone is Cc1nc2c(c(NC3CCCOC3)n1)CCN(C(=O)c1ccc[nH]1)CC2.
What is the InChIKey of [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is HLYVPUOGAIZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-21-16-7-10-24(19(25)17-5-2-8-20-17)9-6-15(16)18(22-13)23-14-4-3-11-26-12-14/h2,5,8,14,20H,3-4,6-7,9-12H2,1H3,(H,21,22,23).
What are the key properties of [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone?
[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56903896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).