4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine

C24H29F3N8S — CID 170724973

IUPAC4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(C(F)(F)F)ccn3)c(CC)c2)nc1NCCN(C)C
InChIInChI=1S/C24H29F3N8S/c1-5-15-12-16(6-7-18(15)34-36-19-13-17(8-9-30-19)24(25,26)27)22-32-21(29)20(14(2)28)23(33-22)31-10-11-35(3)4/h6-9,12-13,28,34H,5,10-11H2,1-4H3,(H3,29,31,32,33)/b28-14+
InChIKeyDISJBPWAXALKCA-CCVNUDIWSA-N
MW518.61 g/mol
LogP5.18
Rot. Bonds10

About 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine

4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine (PubChem CID 170724973) has the molecular formula C24H29F3N8S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine
PubChem CID170724973
Molecular FormulaC24H29F3N8S
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(C(F)(F)F)ccn3)c(CC)c2)nc1NCCN(C)C
InChIInChI=1S/C24H29F3N8S/c1-5-15-12-16(6-7-18(15)34-36-19-13-17(8-9-30-19)24(25,26)27)22-32-21(29)20(14(2)28)23(33-22)31-10-11-35(3)4/h6-9,12-13,28,34H,5,10-11H2,1-4H3,(H3,29,31,32,33)/b28-14+
InChIKeyDISJBPWAXALKCA-CCVNUDIWSA-N
XLogP5.18
TPSA115.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 164580794
N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
CID 170725009
2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
CID 170610565
1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57230854
3-ethyl-N-propyl-6-(trifluoromethyl)quinolin-2-amine
CID 63524713
N',N'-dimethyl-N-[2-phenyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 4667934
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2H-triazole-4-carboxamide
CID 137425130
2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 81230452
N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 170556578
2,2,3,3,4,4-hexafluoro-N-[4-(trifluoromethyl)-2-pyridinyl]pentanamide
CID 170315431
N-[1-[4-(2-amino-1-ethanimidoyl-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridin-6-yl)phenyl]ethenyl]-N',N'-dimethylethane-1,2-diamine
CID 170610396

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine (CID 170724973) is 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(C(F)(F)F)ccn3)c(CC)c2)nc1NCCN(C)C.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine?
The InChIKey is DISJBPWAXALKCA-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H29F3N8S/c1-5-15-12-16(6-7-18(15)34-36-19-13-17(8-9-30-19)24(25,26)27)22-32-21(29)20(14(2)28)23(33-22)31-10-11-35(3)4/h6-9,12-13,28,34H,5,10-11H2,1-4H3,(H3,29,31,32,33)/b28-14+.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine?
4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine has a molecular weight of 518.61 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-5-ethanimidoyl-2-[3-ethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170724973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).