3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H21N5O — CID 126826523

IUPAC3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C18H21N5O/c24-18-15(8-7-13-5-1-2-6-14(13)22-18)21-16-11-17(20-12-19-16)23-9-3-4-10-23/h1-2,5-6,11-12,15H,3-4,7-10H2,(H,22,24)(H,19,20,21)
InChIKeyCUGGXLNMUWMGPN-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.44
Rot. Bonds3

About 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 126826523) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID126826523
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1cc(N2CCCC2)ncn1
InChIInChI=1S/C18H21N5O/c24-18-15(8-7-13-5-1-2-6-14(13)22-18)21-16-11-17(20-12-19-16)23-9-3-4-10-23/h1-2,5-6,11-12,15H,3-4,7-10H2,(H,22,24)(H,19,20,21)
InChIKeyCUGGXLNMUWMGPN-UHFFFAOYSA-N
XLogP2.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 126826523) is 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Nc1cc(N2CCCC2)ncn1.
What is the InChIKey of 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CUGGXLNMUWMGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c24-18-15(8-7-13-5-1-2-6-14(13)22-18)21-16-11-17(20-12-19-16)23-9-3-4-10-23/h1-2,5-6,11-12,15H,3-4,7-10H2,(H,22,24)(H,19,20,21).
What are the key properties of 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 323.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 126826523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).