2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine

C21H22N6O — CID 30648593

IUPAC2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1nc(CN2CCN(Cc3nc4ccccc4o3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N6O/c22-21-15-5-1-2-6-16(15)23-19(25-21)13-26-9-11-27(12-10-26)14-20-24-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H2,22,23,25)
InChIKeyLIRYSXHNADBHBR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.67
Rot. Bonds4

About 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine

2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine (PubChem CID 30648593) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
PubChem CID30648593
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1nc(CN2CCN(Cc3nc4ccccc4o3)CC2)nc2ccccc12
InChIInChI=1S/C21H22N6O/c22-21-15-5-1-2-6-16(15)23-19(25-21)13-26-9-11-27(12-10-26)14-20-24-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H2,22,23,25)
InChIKeyLIRYSXHNADBHBR-UHFFFAOYSA-N
XLogP2.67
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine with MolForge

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412
1-[(4-aminoquinazolin-2-yl)methyl]-4-methylpiperidin-4-ol
CID 80702487
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
2-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]quinazolin-4-amine
CID 115304884
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 167806447
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
2-[[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 136529350
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
2-[[4-(5,6-dimethylpyridazin-3-yl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 133489031
2-[[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 133333645
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
2-[[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methyl]quinazolin-4-amine
CID 71850438

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine (CID 30648593) is 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine is Nc1nc(CN2CCN(Cc3nc4ccccc4o3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine?
The InChIKey is LIRYSXHNADBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c22-21-15-5-1-2-6-16(15)23-19(25-21)13-26-9-11-27(12-10-26)14-20-24-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H2,22,23,25).
What are the key properties of 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine?
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine has a molecular weight of 374.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 30648593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).