4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C16H17ClN6 — CID 122650813

IUPAC4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCl
InChIInChI=1S/C16H17ClN6/c1-11-7-12(3-4-13(11)8-19-17)15-5-6-18-16(22-15)21-14-9-20-23(2)10-14/h3-7,9-10,19H,8H2,1-2H3,(H,18,21,22)
InChIKeyLPIMMVSVASFYIP-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.17
Rot. Bonds5

About 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 122650813) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID122650813
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCl
InChIInChI=1S/C16H17ClN6/c1-11-7-12(3-4-13(11)8-19-17)15-5-6-18-16(22-15)21-14-9-20-23(2)10-14/h3-7,9-10,19H,8H2,1-2H3,(H,18,21,22)
InChIKeyLPIMMVSVASFYIP-UHFFFAOYSA-N
XLogP3.17
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
CID 118139529
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 118139723
[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
CID 135294488
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
2-[2-(aminomethyl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethanol
CID 118139758
1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
CID 118139403
[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
CID 163700476
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid;methyl 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylate
CID 167704273
4-(2-hydrazinyl-4-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118209525

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 122650813) is 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCl.
What is the InChIKey of 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is LPIMMVSVASFYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-11-7-12(3-4-13(11)8-19-17)15-5-6-18-16(22-15)21-14-9-20-23(2)10-14/h3-7,9-10,19H,8H2,1-2H3,(H,18,21,22).
What are the key properties of 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 328.81 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 122650813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).