1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea

C20H20N6O3S — CID 70274078

IUPAC1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccn4)CC3)n2)cc1
InChIInChI=1S/C20H20N6O3S/c1-22-19(27)24-14-7-5-13(6-8-14)18-25-15(12-16(21)26-18)20(9-10-20)30(28,29)17-4-2-3-11-23-17/h2-8,11-12H,9-10H2,1H3,(H2,21,25,26)(H2,22,24,27)
InChIKeyLOELFCKOAHUAIN-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.34
Rot. Bonds5

About 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 70274078) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID70274078
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccn4)CC3)n2)cc1
InChIInChI=1S/C20H20N6O3S/c1-22-19(27)24-14-7-5-13(6-8-14)18-25-15(12-16(21)26-18)20(9-10-20)30(28,29)17-4-2-3-11-23-17/h2-8,11-12H,9-10H2,1H3,(H2,21,25,26)(H2,22,24,27)
InChIKeyLOELFCKOAHUAIN-UHFFFAOYSA-N
XLogP2.34
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea (CID 70274078) is 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N)cc(C3(S(=O)(=O)c4ccccn4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is LOELFCKOAHUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-22-19(27)24-14-7-5-13(6-8-14)18-25-15(12-16(21)26-18)20(9-10-20)30(28,29)17-4-2-3-11-23-17/h2-8,11-12H,9-10H2,1H3,(H2,21,25,26)(H2,22,24,27).
What are the key properties of 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 424.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(1-pyridin-2-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 70274078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).