4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide

C18H22N6O2 — CID 154949415

IUPAC4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1NC1CCC1
InChIInChI=1S/C18H22N6O2/c19-16(25)13-10-21-18(24-17(13)22-11-3-1-4-11)23-12-5-6-15-14(9-12)20-7-2-8-26-15/h5-6,9-11,20H,1-4,7-8H2,(H2,19,25)(H2,21,22,23,24)
InChIKeyRWWMNMLKJQDZEK-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.48
Rot. Bonds5

About 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide

4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 154949415) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
PubChem CID154949415
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1NC1CCC1
InChIInChI=1S/C18H22N6O2/c19-16(25)13-10-21-18(24-17(13)22-11-3-1-4-11)23-12-5-6-15-14(9-12)20-7-2-8-26-15/h5-6,9-11,20H,1-4,7-8H2,(H2,19,25)(H2,21,22,23,24)
InChIKeyRWWMNMLKJQDZEK-UHFFFAOYSA-N
XLogP2.48
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide (CID 154949415) is 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1NC1CCC1.
What is the InChIKey of 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is RWWMNMLKJQDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-16(25)13-10-21-18(24-17(13)22-11-3-1-4-11)23-12-5-6-15-14(9-12)20-7-2-8-26-15/h5-6,9-11,20H,1-4,7-8H2,(H2,19,25)(H2,21,22,23,24).
What are the key properties of 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 154949415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).