(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H30N4O3 — CID 4047446

IUPAC(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc(C)nc(C)c3C(C)C)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-14(2)20-15(3)23-16(4)24-21(20)25-7-9-26(10-8-25)22(27)17-11-18(28-5)13-19(12-17)29-6/h11-14H,7-10H2,1-6H3
InChIKeyHTBPNRVQBFYNQT-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.20
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 4047446) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID4047446
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc(C)nc(C)c3C(C)C)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-14(2)20-15(3)23-16(4)24-21(20)25-7-9-26(10-8-25)22(27)17-11-18(28-5)13-19(12-17)29-6/h11-14H,7-10H2,1-6H3
InChIKeyHTBPNRVQBFYNQT-UHFFFAOYSA-N
XLogP3.20
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
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(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 4667570
(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42775012
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CID 122340967
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CID 4564256
(3,5-dimethoxyphenyl)-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]methanone
CID 110645846
1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one
CID 4133753
(3-methoxyphenyl)-[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
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[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 4047446) is (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)nc(C)c3C(C)C)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is HTBPNRVQBFYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14(2)20-15(3)23-16(4)24-21(20)25-7-9-26(10-8-25)22(27)17-11-18(28-5)13-19(12-17)29-6/h11-14H,7-10H2,1-6H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 4047446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).