4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one

C12H20N4O3 — CID 136781034

IUPAC4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCO)CC2CCCN2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O3/c1-19-10-11(14-8-15-12(10)18)16(5-6-17)7-9-3-2-4-13-9/h8-9,13,17H,2-7H2,1H3,(H,14,15,18)
InChIKeyLRMBJXQXUCMZTJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.67
Rot. Bonds6

About 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136781034) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136781034
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCO)CC2CCCN2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O3/c1-19-10-11(14-8-15-12(10)18)16(5-6-17)7-9-3-2-4-13-9/h8-9,13,17H,2-7H2,1H3,(H,14,15,18)
InChIKeyLRMBJXQXUCMZTJ-UHFFFAOYSA-N
XLogP-0.67
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136672450
4-(3-amino-4-methylpyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136677201
5-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731507
5-methoxy-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734038
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136758190
5-methoxy-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780973
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780980
5-methoxy-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780988
4-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780996
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
5-methoxy-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781015
5-methoxy-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781025

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136781034) is 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCO)CC2CCCN2)nc[nH]c1=O.
What is the InChIKey of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is LRMBJXQXUCMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-19-10-11(14-8-15-12(10)18)16(5-6-17)7-9-3-2-4-13-9/h8-9,13,17H,2-7H2,1H3,(H,14,15,18).
What are the key properties of 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 268.32 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136781034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).