2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile

C19H17N5O — CID 169398736

IUPAC2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCCc1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1
InChIInChI=1S/C19H17N5O/c1-2-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17-16(11-20)18(21)24-19(22)23-17/h3-10H,2H2,1H3,(H4,21,22,23,24)
InChIKeyDPYNGOJZWGHGOG-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.53
Rot. Bonds4

About 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398736) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398736
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESCCc1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1
InChIInChI=1S/C19H17N5O/c1-2-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17-16(11-20)18(21)24-19(22)23-17/h3-10H,2H2,1H3,(H4,21,22,23,24)
InChIKeyDPYNGOJZWGHGOG-UHFFFAOYSA-N
XLogP3.53
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2-amino-6-[4-(4-methoxyphenoxy)phenyl]pyridine-3,4,5-tricarbonitrile
CID 1488060
2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396683
2,4-diamino-6-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396407
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396639

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile (CID 169398736) is 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile is CCc1ccc(Oc2ccc(-c3nc(N)nc(N)c3C#N)cc2)cc1.
What is the InChIKey of 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is DPYNGOJZWGHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-2-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17-16(11-20)18(21)24-19(22)23-17/h3-10H,2H2,1H3,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.53, 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-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).