N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine

C16H17BrClFN6O2 — CID 169052129

IUPACN-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESC[C@H]1CN(c2ccc(Br)c(F)c2Nc2ncnc(Cl)c2[N+](=O)[O-])CCN1C
InChIInChI=1S/C16H17BrClFN6O2/c1-9-7-24(6-5-23(9)2)11-4-3-10(17)12(19)13(11)22-16-14(25(26)27)15(18)20-8-21-16/h3-4,8-9H,5-7H2,1-2H3,(H,20,21,22)/t9-/m0/s1
InChIKeyLWKYDDAXDVBQFK-VIFPVBQESA-N
MW459.71 g/mol
LogP3.82
Rot. Bonds4

About N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine

N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 169052129) has the molecular formula C16H17BrClFN6O2 and a molecular weight of 459.71 g/mol. Its IUPAC name is N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
PubChem CID169052129
Molecular FormulaC16H17BrClFN6O2
Molecular Weight459.71 g/mol
Exact Mass458.03
IUPAC NameN-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESC[C@H]1CN(c2ccc(Br)c(F)c2Nc2ncnc(Cl)c2[N+](=O)[O-])CCN1C
InChIInChI=1S/C16H17BrClFN6O2/c1-9-7-24(6-5-23(9)2)11-4-3-10(17)12(19)13(11)22-16-14(25(26)27)15(18)20-8-21-16/h3-4,8-9H,5-7H2,1-2H3,(H,20,21,22)/t9-/m0/s1
InChIKeyLWKYDDAXDVBQFK-VIFPVBQESA-N
XLogP3.82
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
CID 169052268
N-(5-bromo-2,4-difluorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 102854565
6-chloro-5-nitro-N-(2,3,5,6-tetrafluorophenyl)pyrimidin-4-amine
CID 107645593
(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377429
N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide
CID 169052134
6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 63896770
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
N-(2-bromo-5-iodophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 114261082
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
N-(5-bromo-2-chlorophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 62909641
6-chloro-5-nitro-N-(1-propan-2-ylpyrazol-3-yl)pyrimidin-4-amine
CID 114251640

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine (CID 169052129) is N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine is C[C@H]1CN(c2ccc(Br)c(F)c2Nc2ncnc(Cl)c2[N+](=O)[O-])CCN1C.
What is the InChIKey of N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is LWKYDDAXDVBQFK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17BrClFN6O2/c1-9-7-24(6-5-23(9)2)11-4-3-10(17)12(19)13(11)22-16-14(25(26)27)15(18)20-8-21-16/h3-4,8-9H,5-7H2,1-2H3,(H,20,21,22)/t9-/m0/s1.
What are the key properties of N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine?
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 459.71 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 169052129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).