5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol

C20H30ClN5O2 — CID 171660248

IUPAC5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol
SMILESCC1CCC(Cn2cc(-c3nc(N)ncc3Cl)cn2)CC1.OC1CCCOC1
InChIInChI=1S/C15H20ClN5.C5H10O2/c1-10-2-4-11(5-3-10)8-21-9-12(6-19-21)14-13(16)7-18-15(17)20-14;6-5-2-1-3-7-4-5/h6-7,9-11H,2-5,8H2,1H3,(H2,17,18,20);5-6H,1-4H2
InChIKeyWWPXDGCKHUKMCD-UHFFFAOYSA-N
MW407.95 g/mol
LogP3.56
Rot. Bonds3

About 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol

5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol (PubChem CID 171660248) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol
PubChem CID171660248
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol
SMILESCC1CCC(Cn2cc(-c3nc(N)ncc3Cl)cn2)CC1.OC1CCCOC1
InChIInChI=1S/C15H20ClN5.C5H10O2/c1-10-2-4-11(5-3-10)8-21-9-12(6-19-21)14-13(16)7-18-15(17)20-14;6-5-2-1-3-7-4-5/h6-7,9-11H,2-5,8H2,1H3,(H2,17,18,20);5-6H,1-4H2
InChIKeyWWPXDGCKHUKMCD-UHFFFAOYSA-N
XLogP3.56
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol?
The IUPAC name of 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol (CID 171660248) is 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol.
What is the SMILES notation for 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol?
The canonical SMILES for 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol is CC1CCC(Cn2cc(-c3nc(N)ncc3Cl)cn2)CC1.OC1CCCOC1.
What is the InChIKey of 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol?
The InChIKey is WWPXDGCKHUKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5.C5H10O2/c1-10-2-4-11(5-3-10)8-21-9-12(6-19-21)14-13(16)7-18-15(17)20-14;6-5-2-1-3-7-4-5/h6-7,9-11H,2-5,8H2,1H3,(H2,17,18,20);5-6H,1-4H2.
What are the key properties of 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol?
5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol has a molecular weight of 407.95 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[(4-methylcyclohexyl)methyl]pyrazol-4-yl]pyrimidin-2-amine;oxan-3-ol is sourced from PubChem (CID 171660248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).