2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile

C14H12ClN5O — CID 169397431

IUPAC2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
SMILESC=CCOc1ccc(Cl)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C14H12ClN5O/c1-2-5-21-11-4-3-8(15)6-9(11)12-10(7-16)13(17)20-14(18)19-12/h2-4,6H,1,5H2,(H4,17,18,19,20)
InChIKeyKZZDOLXIJIEBCC-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.40
Rot. Bonds4

About 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397431) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397431
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
SMILESC=CCOc1ccc(Cl)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C14H12ClN5O/c1-2-5-21-11-4-3-8(15)6-9(11)12-10(7-16)13(17)20-14(18)19-12/h2-4,6H,1,5H2,(H4,17,18,19,20)
InChIKeyKZZDOLXIJIEBCC-UHFFFAOYSA-N
XLogP2.40
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2-amino-4-(5-chloro-2-prop-2-enoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56899428
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169398071
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396382
2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
4-N-(4-chlorophenyl)-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-2,4-diamine
CID 59788248
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile (CID 169397431) is 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile is C=CCOc1ccc(Cl)cc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is KZZDOLXIJIEBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-2-5-21-11-4-3-8(15)6-9(11)12-10(7-16)13(17)20-14(18)19-12/h2-4,6H,1,5H2,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 301.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).