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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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).