(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone

C26H29N5O5 — CID 42802089

IUPAC(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1
InChIInChI=1S/C26H29N5O5/c1-17-23(15-19-5-7-20(8-6-19)31(33)34)25(28-18(2)27-17)29-11-13-30(14-12-29)26(32)22-10-9-21(35-3)16-24(22)36-4/h5-10,16H,11-15H2,1-4H3
InChIKeyHQODTSRSQLUPGP-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.57
Rot. Bonds7

About (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone

(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802089) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802089
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1
InChIInChI=1S/C26H29N5O5/c1-17-23(15-19-5-7-20(8-6-19)31(33)34)25(28-18(2)27-17)29-11-13-30(14-12-29)26(32)22-10-9-21(35-3)16-24(22)36-4/h5-10,16H,11-15H2,1-4H3
InChIKeyHQODTSRSQLUPGP-UHFFFAOYSA-N
XLogP3.57
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3704563
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802089) is (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HQODTSRSQLUPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-17-23(15-19-5-7-20(8-6-19)31(33)34)25(28-18(2)27-17)29-11-13-30(14-12-29)26(32)22-10-9-21(35-3)16-24(22)36-4/h5-10,16H,11-15H2,1-4H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 491.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).