4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide

C22H18F3N9O2 — CID 58916816

IUPAC4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H18F3N9O2/c1-12(14-2-4-15(5-3-14)19-31-33-34-32-19)30-21(36)17-9-16(28-11-29-17)20(35)27-10-13-6-7-26-18(8-13)22(23,24)25/h2-9,11-12H,10H2,1H3,(H,27,35)(H,30,36)(H,31,32,33,34)/t12-/m0/s1
InChIKeyDQBIACVXSUUQJT-LBPRGKRZSA-N
MW497.44 g/mol
LogP2.49
Rot. Bonds7

About 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916816) has the molecular formula C22H18F3N9O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58916816
Molecular FormulaC22H18F3N9O2
Molecular Weight497.44 g/mol
Exact Mass497.15
IUPAC Name4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H18F3N9O2/c1-12(14-2-4-15(5-3-14)19-31-33-34-32-19)30-21(36)17-9-16(28-11-29-17)20(35)27-10-13-6-7-26-18(8-13)22(23,24)25/h2-9,11-12H,10H2,1H3,(H,27,35)(H,30,36)(H,31,32,33,34)/t12-/m0/s1
InChIKeyDQBIACVXSUUQJT-LBPRGKRZSA-N
XLogP2.49
TPSA151.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748
methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
CID 58916770
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
CID 91154863
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 58916785
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
CID 143602052
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
4-N-[[2-ethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 143272971
6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162153529

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide (CID 58916816) is 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccnc(C(F)(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is DQBIACVXSUUQJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18F3N9O2/c1-12(14-2-4-15(5-3-14)19-31-33-34-32-19)30-21(36)17-9-16(28-11-29-17)20(35)27-10-13-6-7-26-18(8-13)22(23,24)25/h2-9,11-12H,10H2,1H3,(H,27,35)(H,30,36)(H,31,32,33,34)/t12-/m0/s1.
What are the key properties of 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 497.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).