N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C17H15ClN6O2 — CID 118475620

IUPACN-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnoc3)ncc2Cl)c1
InChIInChI=1S/C17H15ClN6O2/c1-2-15(25)22-12-5-3-4-11(6-12)7-19-16-14(18)9-20-17(24-16)23-13-8-21-26-10-13/h2-6,8-10H,1,7H2,(H,22,25)(H2,19,20,23,24)
InChIKeyKBAIVKXSSYAVIQ-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.60
Rot. Bonds7

About N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475620) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475620
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC NameN-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cnoc3)ncc2Cl)c1
InChIInChI=1S/C17H15ClN6O2/c1-2-15(25)22-12-5-3-4-11(6-12)7-19-16-14(18)9-20-17(24-16)23-13-8-21-26-10-13/h2-6,8-10H,1,7H2,(H,22,25)(H2,19,20,23,24)
InChIKeyKBAIVKXSSYAVIQ-UHFFFAOYSA-N
XLogP3.60
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475620) is N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnoc3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is KBAIVKXSSYAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-2-15(25)22-12-5-3-4-11(6-12)7-19-16-14(18)9-20-17(24-16)23-13-8-21-26-10-13/h2-6,8-10H,1,7H2,(H,22,25)(H2,19,20,23,24).
What are the key properties of N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 370.80 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).