4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride

C15H22ClN5O3S — CID 135539664

IUPAC4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCc1nc(N)[nH]c(=O)c1CCCNS(=O)(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C15H21N5O3S.ClH/c1-10-13(14(21)20-15(17)19-10)3-2-8-18-24(22,23)12-6-4-11(9-16)5-7-12;/h4-7,18H,2-3,8-9,16H2,1H3,(H3,17,19,20,21);1H
InChIKeyQCYSJUDQLKRIHE-UHFFFAOYSA-N
MW387.89 g/mol
LogP0.45
Rot. Bonds7

About 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride

4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 135539664) has the molecular formula C15H22ClN5O3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID135539664
Molecular FormulaC15H22ClN5O3S
Molecular Weight387.89 g/mol
Exact Mass387.11
IUPAC Name4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCc1nc(N)[nH]c(=O)c1CCCNS(=O)(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C15H21N5O3S.ClH/c1-10-13(14(21)20-15(17)19-10)3-2-8-18-24(22,23)12-6-4-11(9-16)5-7-12;/h4-7,18H,2-3,8-9,16H2,1H3,(H3,17,19,20,21);1H
InChIKeyQCYSJUDQLKRIHE-UHFFFAOYSA-N
XLogP0.45
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride (CID 135539664) is 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride is Cc1nc(N)[nH]c(=O)c1CCCNS(=O)(=O)c1ccc(CN)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is QCYSJUDQLKRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S.ClH/c1-10-13(14(21)20-15(17)19-10)3-2-8-18-24(22,23)12-6-4-11(9-16)5-7-12;/h4-7,18H,2-3,8-9,16H2,1H3,(H3,17,19,20,21);1H.
What are the key properties of 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride?
4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 135539664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).