4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine

C16H25N7O — CID 100671048

IUPAC4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCC[C@H](c3nc(C)no3)C2)nc(N)n1
InChIInChI=1S/C16H25N7O/c1-3-4-7-18-13-9-14(21-16(17)20-13)23-8-5-6-12(10-23)15-19-11(2)22-24-15/h9,12H,3-8,10H2,1-2H3,(H3,17,18,20,21)/t12-/m0/s1
InChIKeyAAUPRBJIGQUELG-LBPRGKRZSA-N
MW331.42 g/mol
LogP2.35
Rot. Bonds6

About 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 100671048) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine
PubChem CID100671048
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCC[C@H](c3nc(C)no3)C2)nc(N)n1
InChIInChI=1S/C16H25N7O/c1-3-4-7-18-13-9-14(21-16(17)20-13)23-8-5-6-12(10-23)15-19-11(2)22-24-15/h9,12H,3-8,10H2,1-2H3,(H3,17,18,20,21)/t12-/m0/s1
InChIKeyAAUPRBJIGQUELG-LBPRGKRZSA-N
XLogP2.35
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 53509596
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 56818824
4-methoxy-6-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
CID 39819410
N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 72860419
4-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine
CID 45932421
N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 50961935
1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117083423
1-[2-amino-6-(propylamino)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117084336
4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine
CID 91186895
4-methoxy-6-[(3R)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
CID 39819409
5-Piperidin-3-yl-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 43622139
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)butanamide
CID 45904869

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine (CID 100671048) is 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCC[C@H](c3nc(C)no3)C2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is AAUPRBJIGQUELG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N7O/c1-3-4-7-18-13-9-14(21-16(17)20-13)23-8-5-6-12(10-23)15-19-11(2)22-24-15/h9,12H,3-8,10H2,1-2H3,(H3,17,18,20,21)/t12-/m0/s1.
What are the key properties of 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 331.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 100671048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).