1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C20H22N6O4S2 — CID 70272483

IUPAC1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESCc1csc(S(=O)(=O)C2(c3cc(N)nc(-c4ccc(NC(=O)NCCO)cc4)n3)CC2)n1
InChIInChI=1S/C20H22N6O4S2/c1-12-11-31-19(23-12)32(29,30)20(6-7-20)15-10-16(21)26-17(25-15)13-2-4-14(5-3-13)24-18(28)22-8-9-27/h2-5,10-11,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,24,28)
InChIKeyBWSCMQPGIOQLJJ-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.07
Rot. Bonds7

About 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 70272483) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID70272483
Molecular FormulaC20H22N6O4S2
Molecular Weight474.57 g/mol
Exact Mass474.11
IUPAC Name1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESCc1csc(S(=O)(=O)C2(c3cc(N)nc(-c4ccc(NC(=O)NCCO)cc4)n3)CC2)n1
InChIInChI=1S/C20H22N6O4S2/c1-12-11-31-19(23-12)32(29,30)20(6-7-20)15-10-16(21)26-17(25-15)13-2-4-14(5-3-13)24-18(28)22-8-9-27/h2-5,10-11,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,24,28)
InChIKeyBWSCMQPGIOQLJJ-UHFFFAOYSA-N
XLogP2.07
TPSA160.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 70272483) is 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is Cc1csc(S(=O)(=O)C2(c3cc(N)nc(-c4ccc(NC(=O)NCCO)cc4)n3)CC2)n1.
What is the InChIKey of 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is BWSCMQPGIOQLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c1-12-11-31-19(23-12)32(29,30)20(6-7-20)15-10-16(21)26-17(25-15)13-2-4-14(5-3-13)24-18(28)22-8-9-27/h2-5,10-11,27H,6-9H2,1H3,(H2,21,25,26)(H2,22,24,28).
What are the key properties of 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 474.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-[1-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]cyclopropyl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 70272483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).