1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea

C21H29N5O2 — CID 122353897

IUPAC1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H29N5O2/c1-15-13-18(24-19(23-15)26-9-11-28-12-10-26)14-22-20(27)25-17-7-5-16(6-8-17)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,22,25,27)
InChIKeyQSDKZFKHROPSLE-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea

1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea (PubChem CID 122353897) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
PubChem CID122353897
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H29N5O2/c1-15-13-18(24-19(23-15)26-9-11-28-12-10-26)14-22-20(27)25-17-7-5-16(6-8-17)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,22,25,27)
InChIKeyQSDKZFKHROPSLE-UHFFFAOYSA-N
XLogP3.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-3-phenylurea
CID 91967530
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967527
1-(3,5-dimethoxyphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967504
1-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122353652
1-(4-ethoxyphenyl)-3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352293
1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352691
N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122353733
1-(3-methylphenyl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352687
2-chloro-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzamide
CID 72718377
2,4-dimethyl-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzamide
CID 91967457
2-(4-chlorophenoxy)-2-methyl-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]propanamide
CID 91967491
N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-2-(3-methylphenyl)acetamide
CID 122353695

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea (CID 122353897) is 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea is Cc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is QSDKZFKHROPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-13-18(24-19(23-15)26-9-11-28-12-10-26)14-22-20(27)25-17-7-5-16(6-8-17)21(2,3)4/h5-8,13H,9-12,14H2,1-4H3,(H2,22,25,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea?
1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 383.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 122353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).