N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine

C18H22N6 — CID 154461521

IUPACN-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3cccc(CN(C)C)c3)n2)cn1
InChIInChI=1S/C18H22N6/c1-4-24-13-15(11-20-24)17-8-9-19-18(22-17)21-16-7-5-6-14(10-16)12-23(2)3/h5-11,13H,4,12H2,1-3H3,(H,19,21,22)
InChIKeyXBFMWWGBUYFBPT-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.17
Rot. Bonds6

About N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine

N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 154461521) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID154461521
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC NameN-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3cccc(CN(C)C)c3)n2)cn1
InChIInChI=1S/C18H22N6/c1-4-24-13-15(11-20-24)17-8-9-19-18(22-17)21-16-7-5-6-14(10-16)12-23(2)3/h5-11,13H,4,12H2,1-3H3,(H,19,21,22)
InChIKeyXBFMWWGBUYFBPT-UHFFFAOYSA-N
XLogP3.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-methylpyrazol-4-yl)-N-phenylpyrimidin-2-amine
CID 104609504
4-[3-(diethylaminomethyl)phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267377
4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-N-(3-nitrosophenyl)pyrimidin-2-amine
CID 89267376
3-(diethylaminomethyl)-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103720547
N-[3-[3-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162707
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136
4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 58824460
N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide
CID 91528938
4-(6-amino-3-pyridinyl)-N-[3-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 135208279
2-(1-ethylpyrazol-4-yl)-4-fluoropyridine
CID 102824444
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine (CID 154461521) is N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3cccc(CN(C)C)c3)n2)cn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is XBFMWWGBUYFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-4-24-13-15(11-20-24)17-8-9-19-18(22-17)21-16-7-5-6-14(10-16)12-23(2)3/h5-11,13H,4,12H2,1-3H3,(H,19,21,22).
What are the key properties of N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 322.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 154461521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).