N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide

C14H16N6O2 — CID 71893363

IUPACN-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNC(=O)NNc2ncccn2)c1
InChIInChI=1S/C14H16N6O2/c1-10(21)18-12-5-2-4-11(8-12)9-17-14(22)20-19-13-15-6-3-7-16-13/h2-8H,9H2,1H3,(H,18,21)(H,15,16,19)(H2,17,20,22)
InChIKeyJOKCGYPEILODHU-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.26
Rot. Bonds5

About N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide

N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide (PubChem CID 71893363) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide
PubChem CID71893363
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC NameN-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNC(=O)NNc2ncccn2)c1
InChIInChI=1S/C14H16N6O2/c1-10(21)18-12-5-2-4-11(8-12)9-17-14(22)20-19-13-15-6-3-7-16-13/h2-8H,9H2,1H3,(H,18,21)(H,15,16,19)(H2,17,20,22)
InChIKeyJOKCGYPEILODHU-UHFFFAOYSA-N
XLogP1.26
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052
N-[(3-acetamidophenyl)methyl]pyridine-2-carboxamide
CID 46477958
N-[(3-acetamidophenyl)methyl]-1-aminocyclopropane-1-carboxamide
CID 119706274
N-[3-[[(4-methyl-2-phenylmethoxyphenyl)carbamoylamino]methyl]phenyl]acetamide
CID 55835052
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
1-[(3-fluorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898501
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N-[3-[2-[4-[(hydrazinecarbonylamino)methyl]phenyl]ethyl]phenyl]acetamide
CID 151709013
N-[[3-(1-hydroxyethenylamino)phenyl]methyl]acetamide
CID 118883103
N-[(3-acetamidophenyl)methyl]-1-aminocyclopentane-1-carboxamide;hydrochloride
CID 119280076

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide (CID 71893363) is N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide is CC(=O)Nc1cccc(CNC(=O)NNc2ncccn2)c1.
What is the InChIKey of N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide?
The InChIKey is JOKCGYPEILODHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-10(21)18-12-5-2-4-11(8-12)9-17-14(22)20-19-13-15-6-3-7-16-13/h2-8H,9H2,1H3,(H,18,21)(H,15,16,19)(H2,17,20,22).
What are the key properties of N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide?
N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide has a molecular weight of 300.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 71893363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).