4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C14H14ClF4N5 — CID 134511988

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C14H14ClF4N5/c15-10-7-22-13(24-12(10)21-5-1-4-20)23-8-2-3-11(16)9(6-8)14(17,18)19/h2-3,6-7H,1,4-5,20H2,(H2,21,22,23,24)
InChIKeyUUSZNXFMBUWTTJ-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.79
Rot. Bonds6

About 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 134511988) has the molecular formula C14H14ClF4N5 and a molecular weight of 363.75 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID134511988
Molecular FormulaC14H14ClF4N5
Molecular Weight363.75 g/mol
Exact Mass363.09
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C14H14ClF4N5/c15-10-7-22-13(24-12(10)21-5-1-4-20)23-8-2-3-11(16)9(6-8)14(17,18)19/h2-3,6-7H,1,4-5,20H2,(H2,21,22,23,24)
InChIKeyUUSZNXFMBUWTTJ-UHFFFAOYSA-N
XLogP3.79
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
2,4-Diamino-5-[4-aminobenzyl]pyrimidine
CID 14999833
N-benzyl-6-chloropyrimidin-4-amine
CID 3771857
6-[[2-Fluoro-5-(trifluoromethyl)anilino]methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 470288
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
4-Amino-2-(4-fluoroanilino)-5-pyrimidinecarbonitrile
CID 2816557
N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 462458
6-Chloro-2-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)-pyrimidin-4-amine
CID 11362109
4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine;hydrochloride
CID 14346978
N4-((4-(aminomethyl)cyclohexyl)methyl)-N2-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080665
N2,N4-bis(3-cyanophenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060756

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 134511988) is 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)ncc1Cl.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UUSZNXFMBUWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4N5/c15-10-7-22-13(24-12(10)21-5-1-4-20)23-8-2-3-11(16)9(6-8)14(17,18)19/h2-3,6-7H,1,4-5,20H2,(H2,21,22,23,24).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 363.75 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-chloro-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134511988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).