4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine

C12H21N5O — CID 114053019

IUPAC4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2cc(OC)nc(N)n2)C1
InChIInChI=1S/C12H21N5O/c1-3-17-5-4-9(8-17)7-14-10-6-11(18-2)16-12(13)15-10/h6,9H,3-5,7-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyGRQMQXSMPFDITK-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.82
Rot. Bonds5

About 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine

4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine (PubChem CID 114053019) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine
PubChem CID114053019
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2cc(OC)nc(N)n2)C1
InChIInChI=1S/C12H21N5O/c1-3-17-5-4-9(8-17)7-14-10-6-11(18-2)16-12(13)15-10/h6,9H,3-5,7-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyGRQMQXSMPFDITK-UHFFFAOYSA-N
XLogP0.82
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1-ethylpiperidin-2-yl)methyl]-6-methoxypyrimidine-2,4-diamine
CID 134708598
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80899426
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 54939293
4-[[(2-amino-6-methoxypyrimidin-4-yl)amino]methyl]-1-cyclopropylpyrrolidin-2-one
CID 45249833
6-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-2,6-diamine
CID 80646581
6-chloro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 78931860
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66324847
6-N-methyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4,6-triamine
CID 80791244
6-methoxy-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 103817391
4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4,6-triamine
CID 80812495
N-[(4-ethylcyclohexyl)methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66324640
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methoxypyrimidin-2-amine
CID 114600387

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine (CID 114053019) is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine is CCN1CCC(CNc2cc(OC)nc(N)n2)C1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine?
The InChIKey is GRQMQXSMPFDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-17-5-4-9(8-17)7-14-10-6-11(18-2)16-12(13)15-10/h6,9H,3-5,7-8H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine?
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine has a molecular weight of 251.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 114053019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).