4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile

C18H18N6O — CID 135350550

IUPAC4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H18N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h4-8,11-12H,2-3,10H2,1H3,(H2,20,21,23)
InChIKeyLOBKVYJJQDRRBZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.21
Rot. Bonds6

About 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile

4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile (PubChem CID 135350550) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile
PubChem CID135350550
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C18H18N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h4-8,11-12H,2-3,10H2,1H3,(H2,20,21,23)
InChIKeyLOBKVYJJQDRRBZ-UHFFFAOYSA-N
XLogP3.21
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
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-propylbenzonitrile?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile (CID 135350550) is 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile is CCCc1cc(C#N)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile?
The InChIKey is LOBKVYJJQDRRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-2-3-14-8-13(9-19)4-5-16(14)24(10-15-11-25-12-22-15)17-6-7-21-18(20)23-17/h4-8,11-12H,2-3,10H2,1H3,(H2,20,21,23).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile?
4-[(2-aminopyrimidin-4-yl)-(1,3-oxazol-4-ylmethyl)amino]-3-propylbenzonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 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-propylbenzonitrile is sourced from PubChem (CID 135350550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).