4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C21H20N8O — CID 152770848

IUPAC4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CNC1CC1
InChIInChI=1S/C21H20N8O/c1-12-15(10-26-13-3-4-13)18(20-24-5-2-6-25-20)16(27-12)9-14-19(28-29-21(14)30)17-11-22-7-8-23-17/h2,5-9,11,13,26-27H,3-4,10H2,1H3,(H,29,30)
InChIKeyRZZLSBKSLJJMNI-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.74
Rot. Bonds6

About 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770848) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770848
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CNC1CC1
InChIInChI=1S/C21H20N8O/c1-12-15(10-26-13-3-4-13)18(20-24-5-2-6-25-20)16(27-12)9-14-19(28-29-21(14)30)17-11-22-7-8-23-17/h2,5-9,11,13,26-27H,3-4,10H2,1H3,(H,29,30)
InChIKeyRZZLSBKSLJJMNI-UHFFFAOYSA-N
XLogP1.74
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770847
4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770877
4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770565
4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770872
4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152771043
4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770785
(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135724328
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 135724335
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
CID 135724242
4-[(4-chloro-6,7-dihydro-1H-indol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152771258
(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135444712

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770848) is 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2ncccn2)c1CNC1CC1.
What is the InChIKey of 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is RZZLSBKSLJJMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-12-15(10-26-13-3-4-13)18(20-24-5-2-6-25-20)16(27-12)9-14-19(28-29-21(14)30)17-11-22-7-8-23-17/h2,5-9,11,13,26-27H,3-4,10H2,1H3,(H,29,30).
What are the key properties of 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 400.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).