5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

C19H21ClFN7 — CID 68646518

IUPAC5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)ncc1-c1cnc(-c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H21ClFN7/c1-28(2)7-3-6-23-18-14(11-26-19(22)27-18)13-9-24-17(25-10-13)12-4-5-16(21)15(20)8-12/h4-5,8-11H,3,6-7H2,1-2H3,(H3,22,23,26,27)
InChIKeyMTJKZAOSLUIBRL-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.34
Rot. Bonds7

About 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 68646518) has the molecular formula C19H21ClFN7 and a molecular weight of 401.88 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
PubChem CID68646518
Molecular FormulaC19H21ClFN7
Molecular Weight401.88 g/mol
Exact Mass401.15
IUPAC Name5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)ncc1-c1cnc(-c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H21ClFN7/c1-28(2)7-3-6-23-18-14(11-26-19(22)27-18)13-9-24-17(25-10-13)12-4-5-16(21)15(20)8-12/h4-5,8-11H,3,6-7H2,1-2H3,(H3,22,23,26,27)
InChIKeyMTJKZAOSLUIBRL-UHFFFAOYSA-N
XLogP3.34
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (CID 68646518) is 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is CN(C)CCCNc1nc(N)ncc1-c1cnc(-c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
The InChIKey is MTJKZAOSLUIBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN7/c1-28(2)7-3-6-23-18-14(11-26-19(22)27-18)13-9-24-17(25-10-13)12-4-5-16(21)15(20)8-12/h4-5,8-11H,3,6-7H2,1-2H3,(H3,22,23,26,27).
What are the key properties of 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?
5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 401.88 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68646518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).