N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

C18H22ClN5O2 — CID 122181361

IUPACN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
InChIKeyJZDAKZQIQGCCGO-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.81
Rot. Bonds6

About N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 122181361) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID122181361
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC NameN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24)
InChIKeyJZDAKZQIQGCCGO-UHFFFAOYSA-N
XLogP3.81
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide (CID 122181361) is N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide is CCC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is JZDAKZQIQGCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h3-6,11-12H,2,7-10H2,1H3,(H,22,25)(H2,20,21,23,24).
What are the key properties of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 375.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 122181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).