2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C14H22N4O — CID 97404613

IUPAC2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1nc(C)c2c(n1)CCN(C(=O)CN(C)C)CC2
InChIInChI=1S/C14H22N4O/c1-10-12-5-7-18(14(19)9-17(3)4)8-6-13(12)16-11(2)15-10/h5-9H2,1-4H3
InChIKeyBUFBVHYBYYJDHL-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.58
Rot. Bonds2

About 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 97404613) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID97404613
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCc1nc(C)c2c(n1)CCN(C(=O)CN(C)C)CC2
InChIInChI=1S/C14H22N4O/c1-10-12-5-7-18(14(19)9-17(3)4)8-6-13(12)16-11(2)15-10/h5-9H2,1-4H3
InChIKeyBUFBVHYBYYJDHL-UHFFFAOYSA-N
XLogP0.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 97404613) is 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is Cc1nc(C)c2c(n1)CCN(C(=O)CN(C)C)CC2.
What is the InChIKey of 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is BUFBVHYBYYJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10-12-5-7-18(14(19)9-17(3)4)8-6-13(12)16-11(2)15-10/h5-9H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 262.36 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 97404613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).