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

C26H28N4O5 — CID 25147689

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

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

[4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 25147689) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID25147689
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(OC)c(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)c1
InChIInChI=1S/C26H28N4O5/c1-32-20-4-6-22(33-2)18(12-20)11-19-14-21(29-26(27)28-19)16-7-9-30(10-8-16)25(31)17-3-5-23-24(13-17)35-15-34-23/h3-6,12-14,16H,7-11,15H2,1-2H3,(H2,27,28,29)
InChIKeyQCCVWZWAZPJVGC-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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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 25147689) is [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is COc1ccc(OC)c(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)c1.
What is the InChIKey of [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is QCCVWZWAZPJVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-32-20-4-6-22(33-2)18(12-20)11-19-14-21(29-26(27)28-19)16-7-9-30(10-8-16)25(31)17-3-5-23-24(13-17)35-15-34-23/h3-6,12-14,16H,7-11,15H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[2-amino-6-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-[2-amino-6-[(2,5-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-[(2,5-dimethoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 25147689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).