N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide

C15H20ClN5O3 — CID 143698043

IUPACN-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(Cl)c(NC=O)c(NC2C=C[C@@H](CO)C2)n1
InChIInChI=1S/C15H20ClN5O3/c1-8(2)14(24)21-15-19-12(16)11(17-7-23)13(20-15)18-10-4-3-9(5-10)6-22/h3-4,7-10,22H,5-6H2,1-2H3,(H,17,23)(H2,18,19,20,21,24)/t9-,10?/m1/s1
InChIKeyICCXLJVTVPSXQI-YHMJZVADSA-N
MW353.81 g/mol
LogP1.64
Rot. Bonds7

About N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide

N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 143698043) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide
PubChem CID143698043
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC NameN-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(Cl)c(NC=O)c(NC2C=C[C@@H](CO)C2)n1
InChIInChI=1S/C15H20ClN5O3/c1-8(2)14(24)21-15-19-12(16)11(17-7-23)13(20-15)18-10-4-3-9(5-10)6-22/h3-4,7-10,22H,5-6H2,1-2H3,(H,17,23)(H2,18,19,20,21,24)/t9-,10?/m1/s1
InChIKeyICCXLJVTVPSXQI-YHMJZVADSA-N
XLogP1.64
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide (CID 143698043) is N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(Cl)c(NC=O)c(NC2C=C[C@@H](CO)C2)n1.
What is the InChIKey of N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide?
The InChIKey is ICCXLJVTVPSXQI-YHMJZVADSA-N. The full InChI is InChI=1S/C15H20ClN5O3/c1-8(2)14(24)21-15-19-12(16)11(17-7-23)13(20-15)18-10-4-3-9(5-10)6-22/h3-4,7-10,22H,5-6H2,1-2H3,(H,17,23)(H2,18,19,20,21,24)/t9-,10?/m1/s1.
What are the key properties of N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide?
N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 353.81 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-formamido-6-[[(4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 143698043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).