N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C24H24FN5O3 — CID 42674257

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24FN5O3/c1-29-8-10-30(11-9-29)23-19(14-26-22(28-23)17-3-5-18(25)6-4-17)24(31)27-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,31)
InChIKeyVXNGJSVTQQYEKD-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.69
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 42674257) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID42674257
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24FN5O3/c1-29-8-10-30(11-9-29)23-19(14-26-22(28-23)17-3-5-18(25)6-4-17)24(31)27-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,31)
InChIKeyVXNGJSVTQQYEKD-UHFFFAOYSA-N
XLogP2.69
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
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2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxamide
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CID 50828708
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CID 110851794
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268
2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-4-piperidin-1-ylpyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 42674257) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is VXNGJSVTQQYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-29-8-10-30(11-9-29)23-19(14-26-22(28-23)17-3-5-18(25)6-4-17)24(31)27-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42674257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).