1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine

C16H29N5O — CID 71849578

IUPAC1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine
SMILESCOCC(NCc1cnc(N2CCN(C)CC2)nc1)C(C)C
InChIInChI=1S/C16H29N5O/c1-13(2)15(12-22-4)17-9-14-10-18-16(19-11-14)21-7-5-20(3)6-8-21/h10-11,13,15,17H,5-9,12H2,1-4H3
InChIKeyJMVITQDTCCNBGJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP0.99
Rot. Bonds7

About 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine

1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine (PubChem CID 71849578) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine
PubChem CID71849578
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine
SMILESCOCC(NCc1cnc(N2CCN(C)CC2)nc1)C(C)C
InChIInChI=1S/C16H29N5O/c1-13(2)15(12-22-4)17-9-14-10-18-16(19-11-14)21-7-5-20(3)6-8-21/h10-11,13,15,17H,5-9,12H2,1-4H3
InChIKeyJMVITQDTCCNBGJ-UHFFFAOYSA-N
XLogP0.99
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine?
The IUPAC name of 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine (CID 71849578) is 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine.
What is the SMILES notation for 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine?
The canonical SMILES for 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine is COCC(NCc1cnc(N2CCN(C)CC2)nc1)C(C)C.
What is the InChIKey of 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine?
The InChIKey is JMVITQDTCCNBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-13(2)15(12-22-4)17-9-14-10-18-16(19-11-14)21-7-5-20(3)6-8-21/h10-11,13,15,17H,5-9,12H2,1-4H3.
What are the key properties of 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine?
1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine has a molecular weight of 307.44 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 71849578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).