N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine

C21H29N5O — CID 129005007

IUPACN-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
SMILESCN1CCN(c2ncc(CNC[C@H]3CCO[C@@H]3c3ccccc3)cn2)CC1
InChIInChI=1S/C21H29N5O/c1-25-8-10-26(11-9-25)21-23-14-17(15-24-21)13-22-16-19-7-12-27-20(19)18-5-3-2-4-6-18/h2-6,14-15,19-20,22H,7-13,16H2,1H3/t19-,20-/m1/s1
InChIKeyOLKVJOPSTJVQKF-WOJBJXKFSA-N
MW367.50 g/mol
LogP2.10
Rot. Bonds6

About N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine

N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine (PubChem CID 129005007) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
PubChem CID129005007
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
SMILESCN1CCN(c2ncc(CNC[C@H]3CCO[C@@H]3c3ccccc3)cn2)CC1
InChIInChI=1S/C21H29N5O/c1-25-8-10-26(11-9-25)21-23-14-17(15-24-21)13-22-16-19-7-12-27-20(19)18-5-3-2-4-6-18/h2-6,14-15,19-20,22H,7-13,16H2,1H3/t19-,20-/m1/s1
InChIKeyOLKVJOPSTJVQKF-WOJBJXKFSA-N
XLogP2.10
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine (CID 129005007) is N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine is CN1CCN(c2ncc(CNC[C@H]3CCO[C@@H]3c3ccccc3)cn2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The InChIKey is OLKVJOPSTJVQKF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25-8-10-26(11-9-25)21-23-14-17(15-24-21)13-22-16-19-7-12-27-20(19)18-5-3-2-4-6-18/h2-6,14-15,19-20,22H,7-13,16H2,1H3/t19-,20-/m1/s1.
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine has a molecular weight of 367.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine is sourced from PubChem (CID 129005007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).