[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone

C18H27N5O2 — CID 56903394

IUPAC[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
SMILESC=CCN(C)c1nc(C)nc2c1CCN(C(=O)N1CCOCC1)CC2
InChIInChI=1S/C18H27N5O2/c1-4-7-21(3)17-15-5-8-22(9-6-16(15)19-14(2)20-17)18(24)23-10-12-25-13-11-23/h4H,1,5-13H2,2-3H3
InChIKeyPABSJPOSJQRENF-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.26
Rot. Bonds3

About [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone

[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone (PubChem CID 56903394) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
PubChem CID56903394
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
SMILESC=CCN(C)c1nc(C)nc2c1CCN(C(=O)N1CCOCC1)CC2
InChIInChI=1S/C18H27N5O2/c1-4-7-21(3)17-15-5-8-22(9-6-16(15)19-14(2)20-17)18(24)23-10-12-25-13-11-23/h4H,1,5-13H2,2-3H3
InChIKeyPABSJPOSJQRENF-UHFFFAOYSA-N
XLogP1.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone (CID 56903394) is [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone is C=CCN(C)c1nc(C)nc2c1CCN(C(=O)N1CCOCC1)CC2.
What is the InChIKey of [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is PABSJPOSJQRENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-4-7-21(3)17-15-5-8-22(9-6-16(15)19-14(2)20-17)18(24)23-10-12-25-13-11-23/h4H,1,5-13H2,2-3H3.
What are the key properties of [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
[2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 345.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[methyl(prop-2-enyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 56903394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).