1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C22H27N5O — CID 121254785

IUPAC1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1
InChIInChI=1S/C22H27N5O/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(28-3)13-23-12-16/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26)
InChIKeyCROIUDCKKCXKOL-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.99
Rot. Bonds5

About 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 121254785) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID121254785
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1
InChIInChI=1S/C22H27N5O/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(28-3)13-23-12-16/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26)
InChIKeyCROIUDCKKCXKOL-UHFFFAOYSA-N
XLogP3.99
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 121254785) is 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is COc1cncc(-c2ccc3ncnc(NC4CCC(N(C)C)CC4)c3c2)c1.
What is the InChIKey of 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is CROIUDCKKCXKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-27(2)18-7-5-17(6-8-18)26-22-20-11-15(4-9-21(20)24-14-25-22)16-10-19(28-3)13-23-12-16/h4,9-14,17-18H,5-8H2,1-3H3,(H,24,25,26).
What are the key properties of 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 377.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-(5-methoxy-3-pyridinyl)quinazolin-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 121254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).