2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C14H16F2N4O — CID 112886150

IUPAC2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H16F2N4O/c1-21-8-2-6-17-13-5-7-18-14(20-13)19-12-4-3-10(15)9-11(12)16/h3-5,7,9H,2,6,8H2,1H3,(H2,17,18,19,20)
InChIKeyKEYKSSKFUQRIHL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.95
Rot. Bonds7

About 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 112886150) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID112886150
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1ccnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H16F2N4O/c1-21-8-2-6-17-13-5-7-18-14(20-13)19-12-4-3-10(15)9-11(12)16/h3-5,7,9H,2,6,8H2,1H3,(H2,17,18,19,20)
InChIKeyKEYKSSKFUQRIHL-UHFFFAOYSA-N
XLogP2.95
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,4-difluorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112894993
4-N-tert-butyl-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112899771
2-N-(2,4-difluorophenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911480
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-N-(2-ethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886080
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
4-N-(2,4-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887881
2-hydrazinyl-N-(3-methoxypropyl)pyrimidin-4-amine
CID 80944536
2-N-(3-chloro-2-methylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886096
2,4-difluoro-N-(4-methoxybutyl)aniline
CID 115776867
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-N-[(2-chlorophenyl)methyl]-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112891749

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 112886150) is 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1ccnc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is KEYKSSKFUQRIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O/c1-21-8-2-6-17-13-5-7-18-14(20-13)19-12-4-3-10(15)9-11(12)16/h3-5,7,9H,2,6,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 294.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-difluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112886150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).