2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine

C25H24N4 — CID 19993613

IUPAC2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(Cc3cccc4c5c6ccccc6c(c34)CC5)CC2)nc1
InChIInChI=1S/C25H24N4/c1-2-7-20-19(6-1)21-9-10-23(20)24-18(5-3-8-22(21)24)17-28-13-15-29(16-14-28)25-26-11-4-12-27-25/h1-8,11-12H,9-10,13-17H2
InChIKeyYDTAZZAOVKGQEM-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.20
Rot. Bonds3

About 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine

2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 19993613) has the molecular formula C25H24N4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine
PubChem CID19993613
Molecular FormulaC25H24N4
Molecular Weight380.50 g/mol
Exact Mass380.20
IUPAC Name2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(Cc3cccc4c5c6ccccc6c(c34)CC5)CC2)nc1
InChIInChI=1S/C25H24N4/c1-2-7-20-19(6-1)21-9-10-23(20)24-18(5-3-8-22(21)24)17-28-13-15-29(16-14-28)25-26-11-4-12-27-25/h1-8,11-12H,9-10,13-17H2
InChIKeyYDTAZZAOVKGQEM-UHFFFAOYSA-N
XLogP4.20
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
5-chloro-2-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337721
8-chloro-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025679
5-chloro-2-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 166600720
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 1376777
N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206615
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine (CID 19993613) is 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine is c1cnc(N2CCN(Cc3cccc4c5c6ccccc6c(c34)CC5)CC2)nc1.
What is the InChIKey of 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is YDTAZZAOVKGQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4/c1-2-7-20-19(6-1)21-9-10-23(20)24-18(5-3-8-22(21)24)17-28-13-15-29(16-14-28)25-26-11-4-12-27-25/h1-8,11-12H,9-10,13-17H2.
What are the key properties of 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine?
2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 380.50 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tetracyclo[6.6.2.02,7.09,14]hexadeca-1,3,5,7,9,11,13-heptaenylmethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 19993613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).