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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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).