4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine

C11H11ClF2N4 — CID 150007306

IUPAC4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C11H11ClF2N4/c12-7-1-2-8(13)6(10(7)14)3-11(16)9(15)4-17-5-18-11/h1-2,4-5H,3,15-16H2,(H,17,18)
InChIKeyDCOCGSDMJFYEEW-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.25
Rot. Bonds2

About 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine

4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine (PubChem CID 150007306) has the molecular formula C11H11ClF2N4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine
PubChem CID150007306
Molecular FormulaC11H11ClF2N4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine
SMILESNC1=CNC=NC1(N)Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C11H11ClF2N4/c12-7-1-2-8(13)6(10(7)14)3-11(16)9(15)4-17-5-18-11/h1-2,4-5H,3,15-16H2,(H,17,18)
InChIKeyDCOCGSDMJFYEEW-UHFFFAOYSA-N
XLogP1.25
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidine-2,5-diamine
CID 66720122
4-[(4-fluorophenyl)methyl]-1H-pyrimidine-4,5-diamine
CID 67887922
4-(2-chloro-4-fluorophenyl)-2-methyl-1H-pyrimidine-4,5-diamine
CID 69003724
4-(3-Chloro-4-fluorophenyl)-6-chloropyrimidin-4-ylamine
CID 86638089
4-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-phenylethylimino)-1,3-dihydropyrimidin-4-amine
CID 150649262
4-[(2,3,6-trifluorophenyl)methyl]-1H-pyrimidine-2,4-diamine
CID 153711092
4-[(2,6-difluorophenyl)methyl]-1H-pyrimidine-2,4,5-triamine
CID 154206673
4-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 154502484
4-[2-(2-chloro-6-fluorophenyl)ethyl]-1H-pyrimidine-2,4-diamine
CID 154514327
N'-[(E)-4-amino-3-(3-chloro-5-fluorophenyl)but-1-enyl]methanimidamide
CID 170154167
4-(3-chlorophenyl)-6-N-(difluoromethyl)-1,4-dihydropyrimidine-2,6-diamine
CID 162596381
5-(4-chlorophenyl)-4-ethyl-1H-pyrimidine-2,4-diamine
CID 21557334

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine?
The IUPAC name of 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine (CID 150007306) is 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine.
What is the SMILES notation for 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine?
The canonical SMILES for 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine is NC1=CNC=NC1(N)Cc1c(F)ccc(Cl)c1F.
What is the InChIKey of 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine?
The InChIKey is DCOCGSDMJFYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4/c12-7-1-2-8(13)6(10(7)14)3-11(16)9(15)4-17-5-18-11/h1-2,4-5H,3,15-16H2,(H,17,18).
What are the key properties of 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine?
4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine has a molecular weight of 272.69 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2,6-difluorophenyl)methyl]-1H-pyrimidine-4,5-diamine is sourced from PubChem (CID 150007306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).