4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

C19H25N5O — CID 126788876

IUPAC4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESNc1ncncc1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C19H25N5O/c20-18-17(12-21-14-23-18)19(25)22-11-15-6-5-7-16(10-15)13-24-8-3-1-2-4-9-24/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,25)(H2,20,21,23)
InChIKeyKKFZJVZVKNZCBT-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.36
Rot. Bonds5

About 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide

4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 126788876) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID126788876
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESNc1ncncc1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C19H25N5O/c20-18-17(12-21-14-23-18)19(25)22-11-15-6-5-7-16(10-15)13-24-8-3-1-2-4-9-24/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,25)(H2,20,21,23)
InChIKeyKKFZJVZVKNZCBT-UHFFFAOYSA-N
XLogP2.36
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 126778035
4-methyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 46971543
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 126793113
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
3-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 47026736
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
2-amino-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 91798076

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 126788876) is 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is Nc1ncncc1C(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KKFZJVZVKNZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c20-18-17(12-21-14-23-18)19(25)22-11-15-6-5-7-16(10-15)13-24-8-3-1-2-4-9-24/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,25)(H2,20,21,23).
What are the key properties of 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide?
4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 126788876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).