3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine

C18H18FN5O — CID 59487106

IUPAC3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1nccc(-c2cncc(OCCF)c2)n1
InChIInChI=1S/C18H18FN5O/c1-12-2-3-14(20)9-17(12)24-18-22-6-4-16(23-18)13-8-15(11-21-10-13)25-7-5-19/h2-4,6,8-11H,5,7,20H2,1H3,(H,22,23,24)
InChIKeyIOXBLCHBMOPTQQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.52
Rot. Bonds6

About 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine

3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 59487106) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
PubChem CID59487106
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1nccc(-c2cncc(OCCF)c2)n1
InChIInChI=1S/C18H18FN5O/c1-12-2-3-14(20)9-17(12)24-18-22-6-4-16(23-18)13-8-15(11-21-10-13)25-7-5-19/h2-4,6,8-11H,5,7,20H2,1H3,(H,22,23,24)
InChIKeyIOXBLCHBMOPTQQ-UHFFFAOYSA-N
XLogP3.52
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 59198045
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide
CID 157340506
2-nitrooxyethyl 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]acetate
CID 25060637
N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59198017
1-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 59198137
4-chlorobenzoyl chloride;4-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;methane;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 159152578
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(1,3-benzothiazol-6-yl)-3-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 59198114
N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (CID 59487106) is 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1nccc(-c2cncc(OCCF)c2)n1.
What is the InChIKey of 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is IOXBLCHBMOPTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-12-2-3-14(20)9-17(12)24-18-22-6-4-16(23-18)13-8-15(11-21-10-13)25-7-5-19/h2-4,6,8-11H,5,7,20H2,1H3,(H,22,23,24).
What are the key properties of 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 339.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 59487106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).