4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide

C23H30ClN7O3 — CID 137184363

IUPAC4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide
SMILESCOc1ccc(C/N=C2\NC(N3CCC[C@H]3CO)NCC2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H30ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,16-17,23,29,32H,2,4,9,11-14H2,1H3,(H,27,30)(H,28,33)/t16-,17?,23?/m0/s1
InChIKeyPWADDUZDTVFUDB-RJNZEALMSA-N
MW487.99 g/mol
LogP0.90
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide (PubChem CID 137184363) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide
PubChem CID137184363
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide
SMILESCOc1ccc(C/N=C2\NC(N3CCC[C@H]3CO)NCC2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H30ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,16-17,23,29,32H,2,4,9,11-14H2,1H3,(H,27,30)(H,28,33)/t16-,17?,23?/m0/s1
InChIKeyPWADDUZDTVFUDB-RJNZEALMSA-N
XLogP0.90
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide (CID 137184363) is 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide is COc1ccc(C/N=C2\NC(N3CCC[C@H]3CO)NCC2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide?
The InChIKey is PWADDUZDTVFUDB-RJNZEALMSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,16-17,23,29,32H,2,4,9,11-14H2,1H3,(H,27,30)(H,28,33)/t16-,17?,23?/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylimino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 137184363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).