[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol

C24H29N3O5 — CID 67962813

IUPAC[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESCCOc1nc(NCCc2ccc(OC)c(OC)c2)cc(-c2ccc(CO)c(CO)c2)n1
InChIInChI=1S/C24H29N3O5/c1-4-32-24-26-20(17-6-7-18(14-28)19(12-17)15-29)13-23(27-24)25-10-9-16-5-8-21(30-2)22(11-16)31-3/h5-8,11-13,28-29H,4,9-10,14-15H2,1-3H3,(H,25,26,27)
InChIKeyFRTXEWHQDZIYCB-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.20
Rot. Bonds11

About [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol

[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol (PubChem CID 67962813) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol
PubChem CID67962813
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol
SMILESCCOc1nc(NCCc2ccc(OC)c(OC)c2)cc(-c2ccc(CO)c(CO)c2)n1
InChIInChI=1S/C24H29N3O5/c1-4-32-24-26-20(17-6-7-18(14-28)19(12-17)15-29)13-23(27-24)25-10-9-16-5-8-21(30-2)22(11-16)31-3/h5-8,11-13,28-29H,4,9-10,14-15H2,1-3H3,(H,25,26,27)
InChIKeyFRTXEWHQDZIYCB-UHFFFAOYSA-N
XLogP3.20
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 11625660
N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 73033762
2-N-cyclopropyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112933130
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860212
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893834
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylpyrimidin-4-amine
CID 61236065
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-amine
CID 22308410
6-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
CID 6412777
4-[2-(3,4-dimethoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955931
N-[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-yl]propanamide
CID 113043251
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112922529
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol (CID 67962813) is [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol is CCOc1nc(NCCc2ccc(OC)c(OC)c2)cc(-c2ccc(CO)c(CO)c2)n1.
What is the InChIKey of [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is FRTXEWHQDZIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-32-24-26-20(17-6-7-18(14-28)19(12-17)15-29)13-23(27-24)25-10-9-16-5-8-21(30-2)22(11-16)31-3/h5-8,11-13,28-29H,4,9-10,14-15H2,1-3H3,(H,25,26,27).
What are the key properties of [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol?
[4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 439.51 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-ethoxypyrimidin-4-yl]-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 67962813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).