N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide

C17H19ClN4O2 — CID 135026269

IUPACN-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1c(Cl)ncnc1N(CCO)Cc1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-3-14(24)21(2)15-16(18)19-12-20-17(15)22(9-10-23)11-13-7-5-4-6-8-13/h3-8,12,23H,1,9-11H2,2H3
InChIKeyHVCDELSYSPTYSK-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.28
Rot. Bonds7

About N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide

N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide (PubChem CID 135026269) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide
PubChem CID135026269
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1c(Cl)ncnc1N(CCO)Cc1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-3-14(24)21(2)15-16(18)19-12-20-17(15)22(9-10-23)11-13-7-5-4-6-8-13/h3-8,12,23H,1,9-11H2,2H3
InChIKeyHVCDELSYSPTYSK-UHFFFAOYSA-N
XLogP2.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide (CID 135026269) is N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1c(Cl)ncnc1N(CCO)Cc1ccccc1.
What is the InChIKey of N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide?
The InChIKey is HVCDELSYSPTYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-3-14(24)21(2)15-16(18)19-12-20-17(15)22(9-10-23)11-13-7-5-4-6-8-13/h3-8,12,23H,1,9-11H2,2H3.
What are the key properties of N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide?
N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide has a molecular weight of 346.82 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(2-hydroxyethyl)amino]-6-chloropyrimidin-5-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 135026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).