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

C20H20N6O2 — CID 154949482

IUPAC4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1Nc1ccccc1
InChIInChI=1S/C20H20N6O2/c21-18(27)15-12-23-20(26-19(15)24-13-5-2-1-3-6-13)25-14-7-8-17-16(11-14)22-9-4-10-28-17/h1-3,5-8,11-12,22H,4,9-10H2,(H2,21,27)(H2,23,24,25,26)
InChIKeyIBFWJGGQEAYAKV-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.26
Rot. Bonds5

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

4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 154949482) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
PubChem CID154949482
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1Nc1ccccc1
InChIInChI=1S/C20H20N6O2/c21-18(27)15-12-23-20(26-19(15)24-13-5-2-1-3-6-13)25-14-7-8-17-16(11-14)22-9-4-10-28-17/h1-3,5-8,11-12,22H,4,9-10H2,(H2,21,27)(H2,23,24,25,26)
InChIKeyIBFWJGGQEAYAKV-UHFFFAOYSA-N
XLogP3.26
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide (CID 154949482) is 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc3c(c2)NCCCO3)nc1Nc1ccccc1.
What is the InChIKey of 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is IBFWJGGQEAYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c21-18(27)15-12-23-20(26-19(15)24-13-5-2-1-3-6-13)25-14-7-8-17-16(11-14)22-9-4-10-28-17/h1-3,5-8,11-12,22H,4,9-10H2,(H2,21,27)(H2,23,24,25,26).
What are the key properties of 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide?
4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-(2,3,4,5-tetrahydro-1,5-benzoxazepin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 154949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).