3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

C24H28ClN5O3 — CID 6540300

IUPAC3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1
InChIKeyZHBOBAJCKHPQBT-INIZCTEOSA-N
MW469.97 g/mol
LogP4.76
Rot. Bonds8

About 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (PubChem CID 6540300) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
PubChem CID6540300
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1
InChIKeyZHBOBAJCKHPQBT-INIZCTEOSA-N
XLogP4.76
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea (CID 6540300) is 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is COc1ccc(N(C(=O)NCc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
The InChIKey is ZHBOBAJCKHPQBT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea?
3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea has a molecular weight of 469.97 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea is sourced from PubChem (CID 6540300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).