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

C18H20ClN5O2 — CID 90331409

IUPACN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C18H20ClN5O2/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/h2-6,11-12H,1,7-10H2,(H,22,25)(H2,20,21,23,24)
InChIKeyJXDQJNOCFPWRNA-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.59
Rot. Bonds6

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

N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331409) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90331409
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIInChI=1S/C18H20ClN5O2/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/h2-6,11-12H,1,7-10H2,(H,22,25)(H2,20,21,23,24)
InChIKeyJXDQJNOCFPWRNA-UHFFFAOYSA-N
XLogP3.59
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331409) is N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is JXDQJNOCFPWRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/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/h2-6,11-12H,1,7-10H2,(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]prop-2-enamide?
N-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 373.84 g/mol, XLogP of 3.59, 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]prop-2-enamide is sourced from PubChem (CID 90331409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).