2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine

C33H39Cl2N7O2 — CID 172511407

IUPAC2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine
SMILES[C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CNC6)C5)CC4)n3)cc2)cc(Cl)c1OCCCl
InChIInChI=1S/C33H39Cl2N7O2/c1-33(2,24-16-29(35)31(43-15-9-34)30(17-24)36-3)23-4-6-28(7-5-23)44-22-25-8-10-38-32(39-25)41-13-11-40(12-14-41)27-20-42(21-27)26-18-37-19-26/h4-8,10,16-17,26-27,37H,9,11-15,18-22H2,1-2H3
InChIKeyQSLYJPNCZMYCNR-UHFFFAOYSA-N
MW636.63 g/mol
LogP4.98
Rot. Bonds11

About 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine

2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine (PubChem CID 172511407) has the molecular formula C33H39Cl2N7O2 and a molecular weight of 636.63 g/mol. Its IUPAC name is 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine
PubChem CID172511407
Molecular FormulaC33H39Cl2N7O2
Molecular Weight636.63 g/mol
Exact Mass635.25
IUPAC Name2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine
SMILES[C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CNC6)C5)CC4)n3)cc2)cc(Cl)c1OCCCl
InChIInChI=1S/C33H39Cl2N7O2/c1-33(2,24-16-29(35)31(43-15-9-34)30(17-24)36-3)23-4-6-28(7-5-23)44-22-25-8-10-38-32(39-25)41-13-11-40(12-14-41)27-20-42(21-27)26-18-37-19-26/h4-8,10,16-17,26-27,37H,9,11-15,18-22H2,1-2H3
InChIKeyQSLYJPNCZMYCNR-UHFFFAOYSA-N
XLogP4.98
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine?
The IUPAC name of 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine (CID 172511407) is 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine.
What is the SMILES notation for 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine?
The canonical SMILES for 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine is [C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CNC6)C5)CC4)n3)cc2)cc(Cl)c1OCCCl.
What is the InChIKey of 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine?
The InChIKey is QSLYJPNCZMYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N7O2/c1-33(2,24-16-29(35)31(43-15-9-34)30(17-24)36-3)23-4-6-28(7-5-23)44-22-25-8-10-38-32(39-25)41-13-11-40(12-14-41)27-20-42(21-27)26-18-37-19-26/h4-8,10,16-17,26-27,37H,9,11-15,18-22H2,1-2H3.
What are the key properties of 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine?
2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine has a molecular weight of 636.63 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(azetidin-3-yl)azetidin-3-yl]piperazin-1-yl]-4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidine is sourced from PubChem (CID 172511407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).