4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide

C18H18N6O2 — CID 135350571

IUPAC4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(N)=O)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H18N6O2/c1-2-3-12-8-13(17(19)25)4-5-15(12)24(9-14-10-26-11-22-14)16-6-7-21-18(20)23-16/h2-8,10-11H,9H2,1H3,(H2,19,25)(H2,20,21,23)/b3-2+
InChIKeyKPRFJJUDHLPZKU-NSCUHMNNSA-N
MW350.38 g/mol
LogP2.52
Rot. Bonds6

About 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide

4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide (PubChem CID 135350571) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide
PubChem CID135350571
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide
SMILESC/C=C/c1cc(C(N)=O)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H18N6O2/c1-2-3-12-8-13(17(19)25)4-5-15(12)24(9-14-10-26-11-22-14)16-6-7-21-18(20)23-16/h2-8,10-11H,9H2,1H3,(H2,19,25)(H2,20,21,23)/b3-2+
InChIKeyKPRFJJUDHLPZKU-NSCUHMNNSA-N
XLogP2.52
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide (CID 135350571) is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide is C/C=C/c1cc(C(N)=O)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide?
The InChIKey is KPRFJJUDHLPZKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-3-12-8-13(17(19)25)4-5-15(12)24(9-14-10-26-11-22-14)16-6-7-21-18(20)23-16/h2-8,10-11H,9H2,1H3,(H2,19,25)(H2,20,21,23)/b3-2+.
What are the key properties of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide?
4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide has a molecular weight of 350.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-[(E)-prop-1-enyl]benzamide is sourced from PubChem (CID 135350571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).