(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

C19H29N5O3 — CID 46937168

IUPAC(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
SMILESCOc1cc(N(C)C[C@H]2CCC3=C(C2)C(N)=N[C@H](N)N3)cc(OC)c1OC
InChIInChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChIKeyJJWPLCQODKLEHY-JEOXALJRSA-N
MW375.47 g/mol
LogP1.41
Rot. Bonds6

About (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (PubChem CID 46937168) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
PubChem CID46937168
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
SMILESCOc1cc(N(C)C[C@H]2CCC3=C(C2)C(N)=N[C@H](N)N3)cc(OC)c1OC
InChIInChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChIKeyJJWPLCQODKLEHY-JEOXALJRSA-N
XLogP1.41
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine?
The IUPAC name of (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine (CID 46937168) is (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine.
What is the SMILES notation for (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine?
The canonical SMILES for (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine is COc1cc(N(C)C[C@H]2CCC3=C(C2)C(N)=N[C@H](N)N3)cc(OC)c1OC.
What is the InChIKey of (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine?
The InChIKey is JJWPLCQODKLEHY-JEOXALJRSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1.
What are the key properties of (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine?
(2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine has a molecular weight of 375.47 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[(3,4,5-trimethoxy-N-methylanilino)methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine is sourced from PubChem (CID 46937168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).