6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine

C27H35ClFN5O — CID 137415024

IUPAC6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
SMILESCCCC(CCC)(CN(Cc1ncc(C)c(OC)c1C)c1cc(Cl)nc(N)n1)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFN5O/c1-6-12-27(13-7-2,20-8-10-21(29)11-9-20)17-34(24-14-23(28)32-26(30)33-24)16-22-19(4)25(35-5)18(3)15-31-22/h8-11,14-15H,6-7,12-13,16-17H2,1-5H3,(H2,30,32,33)
InChIKeyZRQFLWXAYBNKFH-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.42
Rot. Bonds11

About 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine

6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine (PubChem CID 137415024) has the molecular formula C27H35ClFN5O and a molecular weight of 500.06 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
PubChem CID137415024
Molecular FormulaC27H35ClFN5O
Molecular Weight500.06 g/mol
Exact Mass499.25
IUPAC Name6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine
SMILESCCCC(CCC)(CN(Cc1ncc(C)c(OC)c1C)c1cc(Cl)nc(N)n1)c1ccc(F)cc1
InChIInChI=1S/C27H35ClFN5O/c1-6-12-27(13-7-2,20-8-10-21(29)11-9-20)17-34(24-14-23(28)32-26(30)33-24)16-22-19(4)25(35-5)18(3)15-31-22/h8-11,14-15H,6-7,12-13,16-17H2,1-5H3,(H2,30,32,33)
InChIKeyZRQFLWXAYBNKFH-UHFFFAOYSA-N
XLogP6.42
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine (CID 137415024) is 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine is CCCC(CCC)(CN(Cc1ncc(C)c(OC)c1C)c1cc(Cl)nc(N)n1)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZRQFLWXAYBNKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O/c1-6-12-27(13-7-2,20-8-10-21(29)11-9-20)17-34(24-14-23(28)32-26(30)33-24)16-22-19(4)25(35-5)18(3)15-31-22/h8-11,14-15H,6-7,12-13,16-17H2,1-5H3,(H2,30,32,33).
What are the key properties of 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 500.06 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(4-fluorophenyl)-2-propylpentyl]-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 137415024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).