1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

C18H17N5O3S — CID 71654718

IUPAC1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1ncc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C18H17N5O3S/c19-17-20-10-13(11-21-17)12-22-18(24)23-14-6-8-16(9-7-14)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H2,19,20,21)(H2,22,23,24)
InChIKeySDZZPZQDXLNGGX-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.21
Rot. Bonds5

About 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (PubChem CID 71654718) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
PubChem CID71654718
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1ncc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C18H17N5O3S/c19-17-20-10-13(11-21-17)12-22-18(24)23-14-6-8-16(9-7-14)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H2,19,20,21)(H2,22,23,24)
InChIKeySDZZPZQDXLNGGX-UHFFFAOYSA-N
XLogP2.21
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The IUPAC name of 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (CID 71654718) is 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The canonical SMILES for 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is Nc1ncc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The InChIKey is SDZZPZQDXLNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c19-17-20-10-13(11-21-17)12-22-18(24)23-14-6-8-16(9-7-14)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H2,19,20,21)(H2,22,23,24).
What are the key properties of 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea has a molecular weight of 383.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminopyrimidin-5-yl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is sourced from PubChem (CID 71654718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).