2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine

C17H25N5O — CID 67720046

IUPAC2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine
SMILESCOc1cccc2c(N)nc(NCC3CCCC(CN)C3)nc12
InChIInChI=1S/C17H25N5O/c1-23-14-7-3-6-13-15(14)21-17(22-16(13)19)20-10-12-5-2-4-11(8-12)9-18/h3,6-7,11-12H,2,4-5,8-10,18H2,1H3,(H3,19,20,21,22)
InChIKeyKNUMHEOOELQVFT-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.40
Rot. Bonds5

About 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine

2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine (PubChem CID 67720046) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine
PubChem CID67720046
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine
SMILESCOc1cccc2c(N)nc(NCC3CCCC(CN)C3)nc12
InChIInChI=1S/C17H25N5O/c1-23-14-7-3-6-13-15(14)21-17(22-16(13)19)20-10-12-5-2-4-11(8-12)9-18/h3,6-7,11-12H,2,4-5,8-10,18H2,1H3,(H3,19,20,21,22)
InChIKeyKNUMHEOOELQVFT-UHFFFAOYSA-N
XLogP2.40
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine (CID 67720046) is 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine is COc1cccc2c(N)nc(NCC3CCCC(CN)C3)nc12.
What is the InChIKey of 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine?
The InChIKey is KNUMHEOOELQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-23-14-7-3-6-13-15(14)21-17(22-16(13)19)20-10-12-5-2-4-11(8-12)9-18/h3,6-7,11-12H,2,4-5,8-10,18H2,1H3,(H3,19,20,21,22).
What are the key properties of 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine?
2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine has a molecular weight of 315.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine is sourced from PubChem (CID 67720046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).