4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide

C11H12ClN5O — CID 47036702

IUPAC4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H12ClN5O/c12-8-6-9(17-7-8)10(18)13-4-5-16-11-14-2-1-3-15-11/h1-3,6-7,17H,4-5H2,(H,13,18)(H,14,15,16)
InChIKeyYBHOGMJWNSOJMU-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.30
Rot. Bonds5

About 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 47036702) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID47036702
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCNc1ncccn1)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H12ClN5O/c12-8-6-9(17-7-8)10(18)13-4-5-16-11-14-2-1-3-15-11/h1-3,6-7,17H,4-5H2,(H,13,18)(H,14,15,16)
InChIKeyYBHOGMJWNSOJMU-UHFFFAOYSA-N
XLogP1.30
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethyl]pyridine-3-carboxamide
CID 39578256
4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide
CID 103758035
5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657
4-chloro-N-(quinolin-8-ylmethyl)-1H-pyrrole-2-carboxamide
CID 47469164
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115909965
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47342565
N-(2-aminopropyl)-4-chloro-1H-pyrrole-2-carboxamide
CID 63732311
4-chloro-N-(3-chloropyrazin-2-yl)-1H-pyrrole-2-carboxamide
CID 102989332
4-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 104971798
4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001912
(2R)-3-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 94540993

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide (CID 47036702) is 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCNc1ncccn1)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YBHOGMJWNSOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-8-6-9(17-7-8)10(18)13-4-5-16-11-14-2-1-3-15-11/h1-3,6-7,17H,4-5H2,(H,13,18)(H,14,15,16).
What are the key properties of 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 265.70 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47036702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).