[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C26H28N4O5 — CID 44588098

IUPAC[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1OC
InChIInChI=1S/C26H28N4O5/c1-32-21-5-3-16(12-23(21)33-2)11-19-14-20(29-26(27)28-19)17-7-9-30(10-8-17)25(31)18-4-6-22-24(13-18)35-15-34-22/h3-6,12-14,17H,7-11,15H2,1-2H3,(H2,27,28,29)
InChIKeyBZCMQWWDRNVXIY-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.42
Rot. Bonds6

About [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 44588098) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID44588098
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1OC
InChIInChI=1S/C26H28N4O5/c1-32-21-5-3-16(12-23(21)33-2)11-19-14-20(29-26(27)28-19)17-7-9-30(10-8-17)25(31)18-4-6-22-24(13-18)35-15-34-22/h3-6,12-14,17H,7-11,15H2,1-2H3,(H2,27,28,29)
InChIKeyBZCMQWWDRNVXIY-UHFFFAOYSA-N
XLogP3.42
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 11203324
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,6-dimethoxypyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)pyrimidin-2-amine
CID 25218730
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-bromobenzyl)pyrimidin-2-amine
CID 21851531
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(2,5-dimethoxybenzyl)pyrimidin-2-amine
CID 25147689
4-{1-[(3,4-Dimethoxyphenyl)carbonyl]piperidin-4-yl}-6-(4-methoxybenzyl)pyrimidin-2-amine
CID 44275609
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3-methoxybenzyl)pyrimidin-2-amine
CID 44588033
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3,5-dimethoxybenzyl)pyrimidin-2-amine
CID 44588126
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-2-amine
CID 44588127
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-2-chloro-6-(4-methoxybenzyl)pyrimidine
CID 44588467

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 44588098) is [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1OC.
What is the InChIKey of [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is BZCMQWWDRNVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-32-21-5-3-16(12-23(21)33-2)11-19-14-20(29-26(27)28-19)17-7-9-30(10-8-17)25(31)18-4-6-22-24(13-18)35-15-34-22/h3-6,12-14,17H,7-11,15H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 476.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 44588098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).