2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

C18H14BrN5O — CID 169397384

IUPAC2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrN5O/c19-13-6-4-11(5-7-13)10-25-14-3-1-2-12(8-14)16-15(9-20)17(21)24-18(22)23-16/h1-8H,10H2,(H4,21,22,23,24)
InChIKeyNSXHRADHQPPUHT-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.52
Rot. Bonds4

About 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397384) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169397384
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC Name2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrN5O/c19-13-6-4-11(5-7-13)10-25-14-3-1-2-12(8-14)16-15(9-20)17(21)24-18(22)23-16/h1-8H,10H2,(H4,21,22,23,24)
InChIKeyNSXHRADHQPPUHT-UHFFFAOYSA-N
XLogP3.52
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[3-(naphthalen-1-ylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397529
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397668
2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397675
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-(2,6-dimethyl-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398835
2-amino-5-methyl-6-(4-methylphenyl)-4-(3-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 5179024
2,4-diamino-6-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396608
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169397384) is 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cccc(OCc2ccc(Br)cc2)c1.
What is the InChIKey of 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is NSXHRADHQPPUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O/c19-13-6-4-11(5-7-13)10-25-14-3-1-2-12(8-14)16-15(9-20)17(21)24-18(22)23-16/h1-8H,10H2,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 396.25 g/mol, XLogP of 3.52, 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-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).