4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline

C19H22BrN5 — CID 172906009

IUPAC4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
SMILESBrc1cncc(CN2CC3CC(C2)N3c2ncnc3c2CCCC3)c1
InChIInChI=1S/C19H22BrN5/c20-14-5-13(7-21-8-14)9-24-10-15-6-16(11-24)25(15)19-17-3-1-2-4-18(17)22-12-23-19/h5,7-8,12,15-16H,1-4,6,9-11H2
InChIKeyMHFSIBWCDHTGRB-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.98
Rot. Bonds3

About 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline

4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 172906009) has the molecular formula C19H22BrN5 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
PubChem CID172906009
Molecular FormulaC19H22BrN5
Molecular Weight400.32 g/mol
Exact Mass399.11
IUPAC Name4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
SMILESBrc1cncc(CN2CC3CC(C2)N3c2ncnc3c2CCCC3)c1
InChIInChI=1S/C19H22BrN5/c20-14-5-13(7-21-8-14)9-24-10-15-6-16(11-24)25(15)19-17-3-1-2-4-18(17)22-12-23-19/h5,7-8,12,15-16H,1-4,6,9-11H2
InChIKeyMHFSIBWCDHTGRB-UHFFFAOYSA-N
XLogP2.98
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline (CID 172906009) is 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline is Brc1cncc(CN2CC3CC(C2)N3c2ncnc3c2CCCC3)c1.
What is the InChIKey of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is MHFSIBWCDHTGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5/c20-14-5-13(7-21-8-14)9-24-10-15-6-16(11-24)25(15)19-17-3-1-2-4-18(17)22-12-23-19/h5,7-8,12,15-16H,1-4,6,9-11H2.
What are the key properties of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline?
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 400.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 172906009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).