(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one

C24H31N5O2 — CID 168949425

IUPAC(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one
SMILESC=C(C)/C(=C\C=C(/C)C(=O)/C(CNc1nccc(C(=C)/C=N/C=C\C)n1)=C(/C)N)OC
InChIInChI=1S/C24H31N5O2/c1-8-12-26-14-18(5)21-11-13-27-24(29-21)28-15-20(19(6)25)23(30)17(4)9-10-22(31-7)16(2)3/h8-14H,2,5,15,25H2,1,3-4,6-7H3,(H,27,28,29)/b12-8-,17-9+,20-19-,22-10+,26-14+
InChIKeyJVVVNNPHUAFBGL-BSUDVBPESA-N
MW421.55 g/mol
LogP4.36
Rot. Bonds11

About (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one

(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one (PubChem CID 168949425) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one.

Molecular Properties

Compound Name(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one
PubChem CID168949425
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one
SMILESC=C(C)/C(=C\C=C(/C)C(=O)/C(CNc1nccc(C(=C)/C=N/C=C\C)n1)=C(/C)N)OC
InChIInChI=1S/C24H31N5O2/c1-8-12-26-14-18(5)21-11-13-27-24(29-21)28-15-20(19(6)25)23(30)17(4)9-10-22(31-7)16(2)3/h8-14H,2,5,15,25H2,1,3-4,6-7H3,(H,27,28,29)/b12-8-,17-9+,20-19-,22-10+,26-14+
InChIKeyJVVVNNPHUAFBGL-BSUDVBPESA-N
XLogP4.36
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one?
The IUPAC name of (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one (CID 168949425) is (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one.
What is the SMILES notation for (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one?
The canonical SMILES for (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one is C=C(C)/C(=C\C=C(/C)C(=O)/C(CNc1nccc(C(=C)/C=N/C=C\C)n1)=C(/C)N)OC.
What is the InChIKey of (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one?
The InChIKey is JVVVNNPHUAFBGL-BSUDVBPESA-N. The full InChI is InChI=1S/C24H31N5O2/c1-8-12-26-14-18(5)21-11-13-27-24(29-21)28-15-20(19(6)25)23(30)17(4)9-10-22(31-7)16(2)3/h8-14H,2,5,15,25H2,1,3-4,6-7H3,(H,27,28,29)/b12-8-,17-9+,20-19-,22-10+,26-14+.
What are the key properties of (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one?
(2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one has a molecular weight of 421.55 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E,7E)-2-amino-8-methoxy-5,9-dimethyl-3-[[[4-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]pyrimidin-2-yl]amino]methyl]deca-2,5,7,9-tetraen-4-one is sourced from PubChem (CID 168949425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).