5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine

C23H37ClN6 — CID 153334298

IUPAC5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine
SMILESCCCCCNC1CCCCC1.Cn1ncc(-c2nc(N)ncc2Cl)c1CC1CC1
InChIInChI=1S/C12H14ClN5.C11H23N/c1-18-10(4-7-2-3-7)8(5-16-18)11-9(13)6-15-12(14)17-11;1-2-3-7-10-12-11-8-5-4-6-9-11/h5-7H,2-4H2,1H3,(H2,14,15,17);11-12H,2-10H2,1H3
InChIKeyYBBNEOULFRZWSP-UHFFFAOYSA-N
MW433.04 g/mol
LogP5.16
Rot. Bonds8

About 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine

5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine (PubChem CID 153334298) has the molecular formula C23H37ClN6 and a molecular weight of 433.04 g/mol. Its IUPAC name is 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine.

Molecular Properties

Compound Name5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine
PubChem CID153334298
Molecular FormulaC23H37ClN6
Molecular Weight433.04 g/mol
Exact Mass432.28
IUPAC Name5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine
SMILESCCCCCNC1CCCCC1.Cn1ncc(-c2nc(N)ncc2Cl)c1CC1CC1
InChIInChI=1S/C12H14ClN5.C11H23N/c1-18-10(4-7-2-3-7)8(5-16-18)11-9(13)6-15-12(14)17-11;1-2-3-7-10-12-11-8-5-4-6-9-11/h5-7H,2-4H2,1H3,(H2,14,15,17);11-12H,2-10H2,1H3
InChIKeyYBBNEOULFRZWSP-UHFFFAOYSA-N
XLogP5.16
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine?
The IUPAC name of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine (CID 153334298) is 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine.
What is the SMILES notation for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine?
The canonical SMILES for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine is CCCCCNC1CCCCC1.Cn1ncc(-c2nc(N)ncc2Cl)c1CC1CC1.
What is the InChIKey of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine?
The InChIKey is YBBNEOULFRZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5.C11H23N/c1-18-10(4-7-2-3-7)8(5-16-18)11-9(13)6-15-12(14)17-11;1-2-3-7-10-12-11-8-5-4-6-9-11/h5-7H,2-4H2,1H3,(H2,14,15,17);11-12H,2-10H2,1H3.
What are the key properties of 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine?
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine has a molecular weight of 433.04 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine is sourced from PubChem (CID 153334298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).