(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate

C34H58N9O3- — CID 135772649

IUPAC(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate
SMILESC=C1C=C(NCCCCCCCCCCCCC)N/C(=N\C([O-])=N\CCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)N1
InChIInChI=1S/C34H59N9O3/c1-7-8-9-10-11-12-13-14-15-16-17-19-35-28-21-26(3)38-30(40-28)42-32(45)36-20-18-25(2)23-34(5,6)24-37-33(46)43-31-39-27(4)22-29(44)41-31/h21-22,25,35H,3,7-20,23-24H2,1-2,4-6H3,(H3,36,38,40,42,45)(H3,37,39,41,43,44,46)/p-1
InChIKeyVEMNUBYKFAQRSZ-UHFFFAOYSA-M
MW640.90 g/mol
LogP5.16
Rot. Bonds21

About (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate

(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate (PubChem CID 135772649) has the molecular formula C34H58N9O3- and a molecular weight of 640.90 g/mol. Its IUPAC name is (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate.

Molecular Properties

Compound Name(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate
PubChem CID135772649
Molecular FormulaC34H58N9O3-
Molecular Weight640.90 g/mol
Exact Mass640.47
IUPAC Name(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate
SMILESC=C1C=C(NCCCCCCCCCCCCC)N/C(=N\C([O-])=N\CCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)N1
InChIInChI=1S/C34H59N9O3/c1-7-8-9-10-11-12-13-14-15-16-17-19-35-28-21-26(3)38-30(40-28)42-32(45)36-20-18-25(2)23-34(5,6)24-37-33(46)43-31-39-27(4)22-29(44)41-31/h21-22,25,35H,3,7-20,23-24H2,1-2,4-6H3,(H3,36,38,40,42,45)(H3,37,39,41,43,44,46)/p-1
InChIKeyVEMNUBYKFAQRSZ-UHFFFAOYSA-M
XLogP5.16
TPSA170.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 55.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate?
The IUPAC name of (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate (CID 135772649) is (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate.
What is the SMILES notation for (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate?
The canonical SMILES for (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate is C=C1C=C(NCCCCCCCCCCCCC)N/C(=N\C([O-])=N\CCC(C)CC(C)(C)CNC(=O)Nc2nc(C)cc(=O)[nH]2)N1.
What is the InChIKey of (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate?
The InChIKey is VEMNUBYKFAQRSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H59N9O3/c1-7-8-9-10-11-12-13-14-15-16-17-19-35-28-21-26(3)38-30(40-28)42-32(45)36-20-18-25(2)23-34(5,6)24-37-33(46)43-31-39-27(4)22-29(44)41-31/h21-22,25,35H,3,7-20,23-24H2,1-2,4-6H3,(H3,36,38,40,42,45)(H3,37,39,41,43,44,46)/p-1.
What are the key properties of (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate?
(NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate has a molecular weight of 640.90 g/mol, XLogP of 5.16, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[4-methylidene-6-(tridecylamino)-1H-pyrimidin-2-ylidene]-N'-[3,5,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamimidate is sourced from PubChem (CID 135772649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).