4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine

C21H22N8O — CID 19139045

IUPAC4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
SMILESCOc1ccc(N2CCN(c3ncnc(-n4nnc5ccccc54)c3N)CC2)cc1
InChIInChI=1S/C21H22N8O/c1-30-16-8-6-15(7-9-16)27-10-12-28(13-11-27)20-19(22)21(24-14-23-20)29-18-5-3-2-4-17(18)25-26-29/h2-9,14H,10-13,22H2,1H3
InChIKeyINMXQORBVKVWSB-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.13
Rot. Bonds4

About 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine

4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine (PubChem CID 19139045) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
PubChem CID19139045
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
SMILESCOc1ccc(N2CCN(c3ncnc(-n4nnc5ccccc54)c3N)CC2)cc1
InChIInChI=1S/C21H22N8O/c1-30-16-8-6-15(7-9-16)27-10-12-28(13-11-27)20-19(22)21(24-14-23-20)29-18-5-3-2-4-17(18)25-26-29/h2-9,14H,10-13,22H2,1H3
InChIKeyINMXQORBVKVWSB-UHFFFAOYSA-N
XLogP2.13
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine (CID 19139045) is 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine is COc1ccc(N2CCN(c3ncnc(-n4nnc5ccccc54)c3N)CC2)cc1.
What is the InChIKey of 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine?
The InChIKey is INMXQORBVKVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-30-16-8-6-15(7-9-16)27-10-12-28(13-11-27)20-19(22)21(24-14-23-20)29-18-5-3-2-4-17(18)25-26-29/h2-9,14H,10-13,22H2,1H3.
What are the key properties of 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine?
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine has a molecular weight of 402.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine is sourced from PubChem (CID 19139045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).