5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one

C21H35N7O3 — CID 118014756

IUPAC5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)C(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO
InChIInChI=1S/C21H35N7O3/c1-21(2,3)12(5-7-14-17(22)27-19(24)28-18(14)23)4-6-13-15(8-10-29)25-20(31)26-16(13)9-11-30/h12,29-30H,4-11H2,1-3H3,(H,25,26,31)(H6,22,23,24,27,28)
InChIKeyFKUPMYZEVHPOQY-UHFFFAOYSA-N
MW433.56 g/mol
LogP0.60
Rot. Bonds10

About 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one

5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one (PubChem CID 118014756) has the molecular formula C21H35N7O3 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one
PubChem CID118014756
Molecular FormulaC21H35N7O3
Molecular Weight433.56 g/mol
Exact Mass433.28
IUPAC Name5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)C(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO
InChIInChI=1S/C21H35N7O3/c1-21(2,3)12(5-7-14-17(22)27-19(24)28-18(14)23)4-6-13-15(8-10-29)25-20(31)26-16(13)9-11-30/h12,29-30H,4-11H2,1-3H3,(H,25,26,31)(H6,22,23,24,27,28)
InChIKeyFKUPMYZEVHPOQY-UHFFFAOYSA-N
XLogP0.60
TPSA190.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one?
The IUPAC name of 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one (CID 118014756) is 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one is CC(C)(C)C(CCc1c(N)nc(N)nc1N)CCc1c(CCO)nc(=O)[nH]c1CCO.
What is the InChIKey of 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one?
The InChIKey is FKUPMYZEVHPOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O3/c1-21(2,3)12(5-7-14-17(22)27-19(24)28-18(14)23)4-6-13-15(8-10-29)25-20(31)26-16(13)9-11-30/h12,29-30H,4-11H2,1-3H3,(H,25,26,31)(H6,22,23,24,27,28).
What are the key properties of 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one?
5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one has a molecular weight of 433.56 g/mol, XLogP of 0.60, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-dimethyl-3-[2-(2,4,6-triaminopyrimidin-5-yl)ethyl]pentyl]-4,6-bis(2-hydroxyethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 118014756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).