4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile

C13H20N6O — CID 171359540

IUPAC4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCCN2CCC[C@H](O)C2)nc1N
InChIInChI=1S/C13H20N6O/c14-7-10-8-17-13(18-12(10)15)16-4-2-6-19-5-1-3-11(20)9-19/h8,11,20H,1-6,9H2,(H3,15,16,17,18)/t11-/m0/s1
InChIKeyKVJOKLPMHSJYSW-NSHDSACASA-N
MW276.34 g/mol
LogP0.19
Rot. Bonds5

About 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile

4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile (PubChem CID 171359540) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile
PubChem CID171359540
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCCN2CCC[C@H](O)C2)nc1N
InChIInChI=1S/C13H20N6O/c14-7-10-8-17-13(18-12(10)15)16-4-2-6-19-5-1-3-11(20)9-19/h8,11,20H,1-6,9H2,(H3,15,16,17,18)/t11-/m0/s1
InChIKeyKVJOKLPMHSJYSW-NSHDSACASA-N
XLogP0.19
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile (CID 171359540) is 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCCCN2CCC[C@H](O)C2)nc1N.
What is the InChIKey of 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile?
The InChIKey is KVJOKLPMHSJYSW-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N6O/c14-7-10-8-17-13(18-12(10)15)16-4-2-6-19-5-1-3-11(20)9-19/h8,11,20H,1-6,9H2,(H3,15,16,17,18)/t11-/m0/s1.
What are the key properties of 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile?
4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171359540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).