6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane

C17H23N5O — CID 143601893

IUPAC6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
SMILESCC.CC.N#Cc1ccc(CNC(=O)c2cc(N)ncn2)cc1
InChIInChI=1S/C13H11N5O.2C2H6/c14-6-9-1-3-10(4-2-9)7-16-13(19)11-5-12(15)18-8-17-11;2*1-2/h1-5,8H,7H2,(H,16,19)(H2,15,17,18);2*1-2H3
InChIKeyPHQOTCYVLMMHAU-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.91
Rot. Bonds3

About 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane

6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane (PubChem CID 143601893) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane.

Molecular Properties

Compound Name6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
PubChem CID143601893
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
SMILESCC.CC.N#Cc1ccc(CNC(=O)c2cc(N)ncn2)cc1
InChIInChI=1S/C13H11N5O.2C2H6/c14-6-9-1-3-10(4-2-9)7-16-13(19)11-5-12(15)18-8-17-11;2*1-2/h1-5,8H,7H2,(H,16,19)(H2,15,17,18);2*1-2H3
InChIKeyPHQOTCYVLMMHAU-UHFFFAOYSA-N
XLogP2.91
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane?
The IUPAC name of 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane (CID 143601893) is 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane.
What is the SMILES notation for 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane?
The canonical SMILES for 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane is CC.CC.N#Cc1ccc(CNC(=O)c2cc(N)ncn2)cc1.
What is the InChIKey of 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane?
The InChIKey is PHQOTCYVLMMHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O.2C2H6/c14-6-9-1-3-10(4-2-9)7-16-13(19)11-5-12(15)18-8-17-11;2*1-2/h1-5,8H,7H2,(H,16,19)(H2,15,17,18);2*1-2H3.
What are the key properties of 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane?
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane has a molecular weight of 313.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane is sourced from PubChem (CID 143601893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).