N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide

C27H26ClF6N5O — CID 54348057

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ncc(-c3ccccc3Cl)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C27H26ClF6N5O/c1-37-7-9-39(10-8-37)16-23-35-14-21(20-5-3-4-6-22(20)28)24(36-23)25(40)38(2)15-17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-6,11-14H,7-10,15-16H2,1-2H3
InChIKeyUDRXMUSKHDXOJG-UHFFFAOYSA-N
MW585.98 g/mol
LogP5.85
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide (PubChem CID 54348057) has the molecular formula C27H26ClF6N5O and a molecular weight of 585.98 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
PubChem CID54348057
Molecular FormulaC27H26ClF6N5O
Molecular Weight585.98 g/mol
Exact Mass585.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ncc(-c3ccccc3Cl)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C27H26ClF6N5O/c1-37-7-9-39(10-8-37)16-23-35-14-21(20-5-3-4-6-22(20)28)24(36-23)25(40)38(2)15-17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-6,11-14H,7-10,15-16H2,1-2H3
InChIKeyUDRXMUSKHDXOJG-UHFFFAOYSA-N
XLogP5.85
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine-4-carboxamide, 65
CID 44520946
Pyrimidine-4-carboxamide, 63
CID 44520945
Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
CID 15950992
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86271850
[2-chloro-3-(trifluoromethyl)phenyl]-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 86271942
[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281547
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 90408538
4-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one
CID 58073014

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide (CID 54348057) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide is CN1CCN(Cc2ncc(-c3ccccc3Cl)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide?
The InChIKey is UDRXMUSKHDXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF6N5O/c1-37-7-9-39(10-8-37)16-23-35-14-21(20-5-3-4-6-22(20)28)24(36-23)25(40)38(2)15-17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h3-6,11-14H,7-10,15-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide has a molecular weight of 585.98 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 54348057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).