1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea

C22H25N7O — CID 123858033

IUPAC1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
SMILESCc1nc(-c2ccnc(NC(=O)Nc3ccccc3)c2)nc(N2CCNCC2)c1C
InChIInChI=1S/C22H25N7O/c1-15-16(2)25-20(28-21(15)29-12-10-23-11-13-29)17-8-9-24-19(14-17)27-22(30)26-18-6-4-3-5-7-18/h3-9,14,23H,10-13H2,1-2H3,(H2,24,26,27,30)
InChIKeyCGXBPRGYILVXQF-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.21
Rot. Bonds4

About 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea

1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea (PubChem CID 123858033) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
PubChem CID123858033
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
SMILESCc1nc(-c2ccnc(NC(=O)Nc3ccccc3)c2)nc(N2CCNCC2)c1C
InChIInChI=1S/C22H25N7O/c1-15-16(2)25-20(28-21(15)29-12-10-23-11-13-29)17-8-9-24-19(14-17)27-22(30)26-18-6-4-3-5-7-18/h3-9,14,23H,10-13H2,1-2H3,(H2,24,26,27,30)
InChIKeyCGXBPRGYILVXQF-UHFFFAOYSA-N
XLogP3.21
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea (CID 123858033) is 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea is Cc1nc(-c2ccnc(NC(=O)Nc3ccccc3)c2)nc(N2CCNCC2)c1C.
What is the InChIKey of 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea?
The InChIKey is CGXBPRGYILVXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-16(2)25-20(28-21(15)29-12-10-23-11-13-29)17-8-9-24-19(14-17)27-22(30)26-18-6-4-3-5-7-18/h3-9,14,23H,10-13H2,1-2H3,(H2,24,26,27,30).
What are the key properties of 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea?
1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea has a molecular weight of 403.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea is sourced from PubChem (CID 123858033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).