5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine

C15H11ClF4N6 — CID 72707034

IUPAC5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cccc(F)c1CNc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
InChIInChI=1S/C15H11ClF4N6/c16-10-6-22-15(24-8-4-23-26(7-8)14(19)20)25-13(10)21-5-9-11(17)2-1-3-12(9)18/h1-4,6-7,14H,5H2,(H2,21,22,24,25)
InChIKeyBAPLFWZZMHABJN-UHFFFAOYSA-N
MW386.74 g/mol
LogP4.36
Rot. Bonds6

About 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 72707034) has the molecular formula C15H11ClF4N6 and a molecular weight of 386.74 g/mol. Its IUPAC name is 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID72707034
Molecular FormulaC15H11ClF4N6
Molecular Weight386.74 g/mol
Exact Mass386.07
IUPAC Name5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1cccc(F)c1CNc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
InChIInChI=1S/C15H11ClF4N6/c16-10-6-22-15(24-8-4-23-26(7-8)14(19)20)25-13(10)21-5-9-11(17)2-1-3-12(9)18/h1-4,6-7,14H,5H2,(H2,21,22,24,25)
InChIKeyBAPLFWZZMHABJN-UHFFFAOYSA-N
XLogP4.36
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.74
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine (CID 72707034) is 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1cccc(F)c1CNc1nc(Nc2cnn(C(F)F)c2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is BAPLFWZZMHABJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N6/c16-10-6-22-15(24-8-4-23-26(7-8)14(19)20)25-13(10)21-5-9-11(17)2-1-3-12(9)18/h1-4,6-7,14H,5H2,(H2,21,22,24,25).
What are the key properties of 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 386.74 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72707034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).