4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine

C14H11Cl2FN6 — CID 141388777

IUPAC4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
SMILESFc1c(Cl)ccc(Cl)c1CNc1ccnc(Nc2cn[nH]c2)n1
InChIInChI=1S/C14H11Cl2FN6/c15-10-1-2-11(16)13(17)9(10)7-19-12-3-4-18-14(23-12)22-8-5-20-21-6-8/h1-6H,7H2,(H,20,21)(H2,18,19,22,23)
InChIKeyOBZLRCRSOJFSSK-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.00
Rot. Bonds5

About 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine

4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 141388777) has the molecular formula C14H11Cl2FN6 and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID141388777
Molecular FormulaC14H11Cl2FN6
Molecular Weight353.19 g/mol
Exact Mass352.04
IUPAC Name4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
SMILESFc1c(Cl)ccc(Cl)c1CNc1ccnc(Nc2cn[nH]c2)n1
InChIInChI=1S/C14H11Cl2FN6/c15-10-1-2-11(16)13(17)9(10)7-19-12-3-4-18-14(23-12)22-8-5-20-21-6-8/h1-6H,7H2,(H,20,21)(H2,18,19,22,23)
InChIKeyOBZLRCRSOJFSSK-UHFFFAOYSA-N
XLogP4.00
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 90023730
N-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-4-amine
CID 43539940
5-methyl-2-N-(1H-pyrazol-4-yl)-4-N-[(2,3,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 141388759
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
CID 90033783
2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
CID 90022992
2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 90031109
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889200
4-N-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132
2-N-(3,4-dichlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881906
2-[4-[[4-[(2,6-dichlorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 131970050
2-N-(3-chlorophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891158

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine (CID 141388777) is 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine is Fc1c(Cl)ccc(Cl)c1CNc1ccnc(Nc2cn[nH]c2)n1.
What is the InChIKey of 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is OBZLRCRSOJFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN6/c15-10-1-2-11(16)13(17)9(10)7-19-12-3-4-18-14(23-12)22-8-5-20-21-6-8/h1-6H,7H2,(H,20,21)(H2,18,19,22,23).
What are the key properties of 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 353.19 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,6-dichloro-2-fluorophenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141388777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).