5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

C12H13N7O — CID 42610777

IUPAC5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCCCO)ncn2)cn1
InChIInChI=1S/C12H13N7O/c13-5-9-6-16-12(7-15-9)19-11-4-10(17-8-18-11)14-2-1-3-20/h4,6-8,20H,1-3H2,(H2,14,16,17,18,19)
InChIKeyZUGDWJGRIAYNMN-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.68
Rot. Bonds6

About 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile

5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 42610777) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID42610777
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCCCO)ncn2)cn1
InChIInChI=1S/C12H13N7O/c13-5-9-6-16-12(7-15-9)19-11-4-10(17-8-18-11)14-2-1-3-20/h4,6-8,20H,1-3H2,(H2,14,16,17,18,19)
InChIKeyZUGDWJGRIAYNMN-UHFFFAOYSA-N
XLogP0.68
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile (CID 42610777) is 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NCCCO)ncn2)cn1.
What is the InChIKey of 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is ZUGDWJGRIAYNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O/c13-5-9-6-16-12(7-15-9)19-11-4-10(17-8-18-11)14-2-1-3-20/h4,6-8,20H,1-3H2,(H2,14,16,17,18,19).
What are the key properties of 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile?
5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-hydroxypropylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 42610777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).