1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C22H27N5O4S — CID 70273268

IUPAC1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESNc1cc(C2(S(=O)(=O)C3CC3)CCOCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C22H27N5O4S/c23-19-13-18(22(9-11-31-12-10-22)32(29,30)17-7-8-17)26-20(27-19)14-1-3-15(4-2-14)24-21(28)25-16-5-6-16/h1-4,13,16-17H,5-12H2,(H2,23,26,27)(H2,24,25,28)
InChIKeyOTLLPEFERFFIKS-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.59
Rot. Bonds6

About 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 70273268) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID70273268
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESNc1cc(C2(S(=O)(=O)C3CC3)CCOCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C22H27N5O4S/c23-19-13-18(22(9-11-31-12-10-22)32(29,30)17-7-8-17)26-20(27-19)14-1-3-15(4-2-14)24-21(28)25-16-5-6-16/h1-4,13,16-17H,5-12H2,(H2,23,26,27)(H2,24,25,28)
InChIKeyOTLLPEFERFFIKS-UHFFFAOYSA-N
XLogP2.59
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.59
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-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 70273268) is 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea is Nc1cc(C2(S(=O)(=O)C3CC3)CCOCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is OTLLPEFERFFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-19-13-18(22(9-11-31-12-10-22)32(29,30)17-7-8-17)26-20(27-19)14-1-3-15(4-2-14)24-21(28)25-16-5-6-16/h1-4,13,16-17H,5-12H2,(H2,23,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[4-amino-6-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 457.56 g/mol, XLogP of 2.59, 6 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-(4-cyclopropylsulfonyloxan-4-yl)pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 70273268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).