4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

C16H23ClN6O — CID 125169706

IUPAC4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCc1nn(CCCNc2cc([C@H]3CCOC3)nc(N)n2)c(C)c1Cl
InChIInChI=1S/C16H23ClN6O/c1-10-15(17)11(2)23(22-10)6-3-5-19-14-8-13(20-16(18)21-14)12-4-7-24-9-12/h8,12H,3-7,9H2,1-2H3,(H3,18,19,20,21)/t12-/m0/s1
InChIKeyMZPHMOKLYBTMKA-LBPRGKRZSA-N
MW350.85 g/mol
LogP2.53
Rot. Bonds6

About 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 125169706) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID125169706
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCc1nn(CCCNc2cc([C@H]3CCOC3)nc(N)n2)c(C)c1Cl
InChIInChI=1S/C16H23ClN6O/c1-10-15(17)11(2)23(22-10)6-3-5-19-14-8-13(20-16(18)21-14)12-4-7-24-9-12/h8,12H,3-7,9H2,1-2H3,(H3,18,19,20,21)/t12-/m0/s1
InChIKeyMZPHMOKLYBTMKA-LBPRGKRZSA-N
XLogP2.53
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 125172812
2-methyl-N-[2-(4-methyltriazol-1-yl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 125174079
N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126432810
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126451320
N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6-(tetrahydrofuran-3-yl)pyrimidin-4-amine
CID 118781208
N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 125172834
N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 125172835
N~4~-(4-pyrrolidin-1-ylbutyl)-6-(tetrahydrofuran-3-yl)pyrimidine-2,4-diamine
CID 119071473
N~4~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(tetrahydrofuran-3-yl)pyrimidine-2,4-diamine
CID 119071512
4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
CID 58330410
5-isopropyl-2-methyl-N-[2-(tetrahydro-3-furanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56906897
6-(trans-3-aminocyclobutyl)-N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(methoxymethyl)-4-pyrimidinamine dihydrochloride
CID 91794254

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 125169706) is 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is Cc1nn(CCCNc2cc([C@H]3CCOC3)nc(N)n2)c(C)c1Cl.
What is the InChIKey of 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is MZPHMOKLYBTMKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-10-15(17)11(2)23(22-10)6-3-5-19-14-8-13(20-16(18)21-14)12-4-7-24-9-12/h8,12H,3-7,9H2,1-2H3,(H3,18,19,20,21)/t12-/m0/s1.
What are the key properties of 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 350.85 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 125169706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).