(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide

C18H27N5O2 — CID 136815754

IUPAC(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCN1CCN(c2nc(CNC(=O)C3[C@H]4CCCC[C@H]34)cc(=O)[nH]2)CC1
InChIInChI=1S/C18H27N5O2/c1-22-6-8-23(9-7-22)18-20-12(10-15(24)21-18)11-19-17(25)16-13-4-2-3-5-14(13)16/h10,13-14,16H,2-9,11H2,1H3,(H,19,25)(H,20,21,24)/t13-,14-/m0/s1
InChIKeyKJVNTFGWZMDDQP-KBPBESRZSA-N
MW345.45 g/mol
LogP0.57
Rot. Bonds4

About (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 136815754) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID136815754
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCN1CCN(c2nc(CNC(=O)C3[C@H]4CCCC[C@H]34)cc(=O)[nH]2)CC1
InChIInChI=1S/C18H27N5O2/c1-22-6-8-23(9-7-22)18-20-12(10-15(24)21-18)11-19-17(25)16-13-4-2-3-5-14(13)16/h10,13-14,16H,2-9,11H2,1H3,(H,19,25)(H,20,21,24)/t13-,14-/m0/s1
InChIKeyKJVNTFGWZMDDQP-KBPBESRZSA-N
XLogP0.57
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(methylaminomethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135978265
cis-(1S,2R)-2-methyl-N-[(6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 136891751
2-(4-aminopiperidin-1-yl)-4-ethyl-1H-pyrimidin-6-one
CID 136740823
4-(ethylaminomethyl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 135978215
(3R)-1-cyclopentyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 136822796
4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135978506
4-methoxy-N-[[2-(4-methylpiperidin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]benzenesulfonamide
CID 135963533
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933336
methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494609
2-(3-chlorophenyl)-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]ethyl]acetamide
CID 135963424
4-[(2,6-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135846077
2-cyclohexyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 136559544

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 136815754) is (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide is CN1CCN(c2nc(CNC(=O)C3[C@H]4CCCC[C@H]34)cc(=O)[nH]2)CC1.
What is the InChIKey of (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is KJVNTFGWZMDDQP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-22-6-8-23(9-7-22)18-20-12(10-15(24)21-18)11-19-17(25)16-13-4-2-3-5-14(13)16/h10,13-14,16H,2-9,11H2,1H3,(H,19,25)(H,20,21,24)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-[[2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidin-4-yl]methyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 136815754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).