bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine

C40H43Cl3N8 — CID 162071031

IUPACbicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC12CCCC(N)(C1)C2.NC12CCCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)(C1)C2
InChIInChI=1S/C20H21ClN4.C13H8Cl2N2.C7H14N2/c21-16-10-23-18(25-20-9-3-8-19(22,11-20)12-20)24-17(16)15-7-6-13-4-1-2-5-14(13)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;8-6-2-1-3-7(9,4-6)5-6/h1-2,4-5,7,10H,3,6,8-9,11-12,22H2,(H,23,24,25);1-4,6-7H,5H2;1-5,8-9H2
InChIKeyZBBUMNDBFMOXRU-UHFFFAOYSA-N
MW742.20 g/mol
LogP8.07
Rot. Bonds4

About bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine

bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine (PubChem CID 162071031) has the molecular formula C40H43Cl3N8 and a molecular weight of 742.20 g/mol. Its IUPAC name is bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine.

Molecular Properties

Compound Namebicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine
PubChem CID162071031
Molecular FormulaC40H43Cl3N8
Molecular Weight742.20 g/mol
Exact Mass740.27
IUPAC Namebicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC12CCCC(N)(C1)C2.NC12CCCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)(C1)C2
InChIInChI=1S/C20H21ClN4.C13H8Cl2N2.C7H14N2/c21-16-10-23-18(25-20-9-3-8-19(22,11-20)12-20)24-17(16)15-7-6-13-4-1-2-5-14(13)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;8-6-2-1-3-7(9,4-6)5-6/h1-2,4-5,7,10H,3,6,8-9,11-12,22H2,(H,23,24,25);1-4,6-7H,5H2;1-5,8-9H2
InChIKeyZBBUMNDBFMOXRU-UHFFFAOYSA-N
XLogP8.07
TPSA141.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.20
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine?
The IUPAC name of bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine (CID 162071031) is bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine.
What is the SMILES notation for bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine?
The canonical SMILES for bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine is Clc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC12CCCC(N)(C1)C2.NC12CCCC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)(C1)C2.
What is the InChIKey of bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine?
The InChIKey is ZBBUMNDBFMOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4.C13H8Cl2N2.C7H14N2/c21-16-10-23-18(25-20-9-3-8-19(22,11-20)12-20)24-17(16)15-7-6-13-4-1-2-5-14(13)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;8-6-2-1-3-7(9,4-6)5-6/h1-2,4-5,7,10H,3,6,8-9,11-12,22H2,(H,23,24,25);1-4,6-7H,5H2;1-5,8-9H2.
What are the key properties of bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine?
bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine has a molecular weight of 742.20 g/mol, XLogP of 8.07, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine is sourced from PubChem (CID 162071031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).