5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine

C28H31ClN6O6 — CID 118521712

IUPAC5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine
SMILESCCOC[C@H](CN(C)C)Oc1cc(OC)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H31ClN6O6/c1-5-39-16-17(14-33(2)3)41-25-12-24(38-4)21(11-22(25)35(36)37)31-28-30-13-20(29)26(32-28)19-15-34-9-10-40-23-8-6-7-18(19)27(23)34/h6-8,11-13,15,17H,5,9-10,14,16H2,1-4H3,(H,30,31,32)/t17-/m0/s1
InChIKeyZHLPQYPRQBTSPF-KRWDZBQOSA-N
MW583.05 g/mol
LogP5.15
Rot. Bonds12

About 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine

5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine (PubChem CID 118521712) has the molecular formula C28H31ClN6O6 and a molecular weight of 583.05 g/mol. Its IUPAC name is 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine
PubChem CID118521712
Molecular FormulaC28H31ClN6O6
Molecular Weight583.05 g/mol
Exact Mass582.20
IUPAC Name5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine
SMILESCCOC[C@H](CN(C)C)Oc1cc(OC)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C28H31ClN6O6/c1-5-39-16-17(14-33(2)3)41-25-12-24(38-4)21(11-22(25)35(36)37)31-28-30-13-20(29)26(32-28)19-15-34-9-10-40-23-8-6-7-18(19)27(23)34/h6-8,11-13,15,17H,5,9-10,14,16H2,1-4H3,(H,30,31,32)/t17-/m0/s1
InChIKeyZHLPQYPRQBTSPF-KRWDZBQOSA-N
XLogP5.15
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine (CID 118521712) is 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine is CCOC[C@H](CN(C)C)Oc1cc(OC)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine?
The InChIKey is ZHLPQYPRQBTSPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31ClN6O6/c1-5-39-16-17(14-33(2)3)41-25-12-24(38-4)21(11-22(25)35(36)37)31-28-30-13-20(29)26(32-28)19-15-34-9-10-40-23-8-6-7-18(19)27(23)34/h6-8,11-13,15,17H,5,9-10,14,16H2,1-4H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine?
5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine has a molecular weight of 583.05 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(2S)-1-(dimethylamino)-3-ethoxypropan-2-yl]oxy-2-methoxy-5-nitrophenyl]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118521712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).