1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

C19H20N6O3S2 — CID 70305655

IUPAC1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESCc1csc(S(=O)(=O)Cc2cc(N)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)n1
InChIInChI=1S/C19H20N6O3S2/c1-11-9-29-19(21-11)30(27,28)10-15-8-16(20)25-17(22-15)12-2-4-13(5-3-12)23-18(26)24-14-6-7-14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,22,25)(H2,23,24,26)
InChIKeyTXUHSIKDCWLAGT-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 70305655) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID70305655
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESCc1csc(S(=O)(=O)Cc2cc(N)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)n1
InChIInChI=1S/C19H20N6O3S2/c1-11-9-29-19(21-11)30(27,28)10-15-8-16(20)25-17(22-15)12-2-4-13(5-3-12)23-18(26)24-14-6-7-14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,22,25)(H2,23,24,26)
InChIKeyTXUHSIKDCWLAGT-UHFFFAOYSA-N
XLogP2.75
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 70305655) is 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is Cc1csc(S(=O)(=O)Cc2cc(N)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)n1.
What is the InChIKey of 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is TXUHSIKDCWLAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-11-9-29-19(21-11)30(27,28)10-15-8-16(20)25-17(22-15)12-2-4-13(5-3-12)23-18(26)24-14-6-7-14/h2-5,8-9,14H,6-7,10H2,1H3,(H2,20,22,25)(H2,23,24,26).
What are the key properties of 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 444.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 70305655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).