4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine

C22H25N5O — CID 89267376

IUPAC4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1)C(C)C
InChIInChI=1S/C22H25N5O/c1-4-27(16(2)3)15-17-7-5-8-18(13-17)21-11-12-23-22(25-21)24-19-9-6-10-20(14-19)26-28/h5-14,16H,4,15H2,1-3H3,(H,23,24,25)
InChIKeyGRWWDMXIWIIVES-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.52
Rot. Bonds8

About 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine

4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine (PubChem CID 89267376) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
PubChem CID89267376
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
SMILESCCN(Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1)C(C)C
InChIInChI=1S/C22H25N5O/c1-4-27(16(2)3)15-17-7-5-8-18(13-17)21-11-12-23-22(25-21)24-19-9-6-10-20(14-19)26-28/h5-14,16H,4,15H2,1-3H3,(H,23,24,25)
InChIKeyGRWWDMXIWIIVES-UHFFFAOYSA-N
XLogP5.52
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267377
N-(3-nitrosophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 89267386
N-methyl-N-[3-[2-(3-nitrosoanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 89267402
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
CID 154461521
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
CID 123728671

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine (CID 89267376) is 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine is CCN(Cc1cccc(-c2ccnc(Nc3cccc(N=O)c3)n2)c1)C(C)C.
What is the InChIKey of 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
The InChIKey is GRWWDMXIWIIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-4-27(16(2)3)15-17-7-5-8-18(13-17)21-11-12-23-22(25-21)24-19-9-6-10-20(14-19)26-28/h5-14,16H,4,15H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine?
4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine has a molecular weight of 375.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine is sourced from PubChem (CID 89267376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).