N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine

C21H21F2N5O — CID 112901714

IUPACN-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(N2CCN(c3ccnc(Nc4ccc(F)c(F)c4)n3)CC2)cc1
InChIInChI=1S/C21H21F2N5O/c1-29-17-5-3-16(4-6-17)27-10-12-28(13-11-27)20-8-9-24-21(26-20)25-15-2-7-18(22)19(23)14-15/h2-9,14H,10-13H2,1H3,(H,24,25,26)
InChIKeyRGDRXKPWDVRLBZ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.83
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine

N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine (PubChem CID 112901714) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
PubChem CID112901714
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(N2CCN(c3ccnc(Nc4ccc(F)c(F)c4)n3)CC2)cc1
InChIInChI=1S/C21H21F2N5O/c1-29-17-5-3-16(4-6-17)27-10-12-28(13-11-27)20-8-9-24-21(26-20)25-15-2-7-18(22)19(23)14-15/h2-9,14H,10-13H2,1H3,(H,24,25,26)
InChIKeyRGDRXKPWDVRLBZ-UHFFFAOYSA-N
XLogP3.83
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
N-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896430
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112884384
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896582
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-2-amine
CID 112900262
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-prop-2-enylpyrimidin-2-amine
CID 112882740
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112961478

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine (CID 112901714) is N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine is COc1ccc(N2CCN(c3ccnc(Nc4ccc(F)c(F)c4)n3)CC2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is RGDRXKPWDVRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-29-17-5-3-16(4-6-17)27-10-12-28(13-11-27)20-8-9-24-21(26-20)25-15-2-7-18(22)19(23)14-15/h2-9,14H,10-13H2,1H3,(H,24,25,26).
What are the key properties of N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine?
N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 397.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 112901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).