6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C23H23FN6O3 — CID 71283747

IUPAC6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(C(N)=O)C1
InChIInChI=1S/C23H23FN6O3/c1-29-10-11-30(19(13-29)22(26)32)20-12-18(21(25)31)27-23(28-20)14-2-6-16(7-3-14)33-17-8-4-15(24)5-9-17/h2-9,12,19H,10-11,13H2,1H3,(H2,25,31)(H2,26,32)
InChIKeyBBOCRFBJZWHFGM-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.78
Rot. Bonds6

About 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283747) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283747
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(C(N)=O)C1
InChIInChI=1S/C23H23FN6O3/c1-29-10-11-30(19(13-29)22(26)32)20-12-18(21(25)31)27-23(28-20)14-2-6-16(7-3-14)33-17-8-4-15(24)5-9-17/h2-9,12,19H,10-11,13H2,1H3,(H2,25,31)(H2,26,32)
InChIKeyBBOCRFBJZWHFGM-UHFFFAOYSA-N
XLogP1.78
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283747) is 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CN1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(C(N)=O)C1.
What is the InChIKey of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BBOCRFBJZWHFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-29-10-11-30(19(13-29)22(26)32)20-12-18(21(25)31)27-23(28-20)14-2-6-16(7-3-14)33-17-8-4-15(24)5-9-17/h2-9,12,19H,10-11,13H2,1H3,(H2,25,31)(H2,26,32).
What are the key properties of 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carbamoyl-4-methylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).