(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

C22H27N4O3+ — CID 7641230

IUPAC(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCCN(CC)CCC[n+]1cnc2c(c1N)[C@H](c1ccco1)c1ccc(O)cc1O2
InChIInChI=1S/C22H26N4O3/c1-3-25(4-2)10-6-11-26-14-24-22-20(21(26)23)19(17-7-5-12-28-17)16-9-8-15(27)13-18(16)29-22/h5,7-9,12-14,19,23,27H,3-4,6,10-11H2,1-2H3/p+1/t19-/m0/s1
InChIKeyYOZCZXGCTVVERP-IBGZPJMESA-O
MW395.48 g/mol
LogP3.27
Rot. Bonds7

About (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (PubChem CID 7641230) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.

Molecular Properties

Compound Name(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
PubChem CID7641230
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol
SMILESCCN(CC)CCC[n+]1cnc2c(c1N)[C@H](c1ccco1)c1ccc(O)cc1O2
InChIInChI=1S/C22H26N4O3/c1-3-25(4-2)10-6-11-26-14-24-22-20(21(26)23)19(17-7-5-12-28-17)16-9-8-15(27)13-18(16)29-22/h5,7-9,12-14,19,23,27H,3-4,6,10-11H2,1-2H3/p+1/t19-/m0/s1
InChIKeyYOZCZXGCTVVERP-IBGZPJMESA-O
XLogP3.27
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-5-(furan-3-yl)pyrimidin-4-amine
CID 3235132
2-(4-fluorophenyl)-12-(furan-2-yl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4898911
(9R)-13-(4-fluorophenyl)-9-(furan-2-yl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7641919
(9S)-13-(4-fluorophenyl)-9-(furan-2-yl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7641921
12-(furan-2-yl)-2-(2-hydroxyphenyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4871278
2-benzyl-12-(furan-2-yl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4897162
12-(2-furyl)-2-(4-methoxyphenyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4897190
12-(furan-2-yl)-2-phenyl-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4898591
5-(furan-2-yl)-3-[3-(1H-imidazol-1-yl)propyl]-4-imino-3,5-dihydro-4H-chromeno[2,3-d]pyrimidin-8-ol
CID 4898905
12-(furan-2-yl)-2-(phenoxymethyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4899645
12-(furan-2-yl)-2-((o-tolyloxy)methyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4969737
12-(furan-2-yl)-2-(4-methoxybenzyl)-12H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-9-ol
CID 4971437

Frequently Asked Questions

What is the IUPAC name of (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The IUPAC name of (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol (CID 7641230) is (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol.
What is the SMILES notation for (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The canonical SMILES for (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is CCN(CC)CCC[n+]1cnc2c(c1N)[C@H](c1ccco1)c1ccc(O)cc1O2.
What is the InChIKey of (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
The InChIKey is YOZCZXGCTVVERP-IBGZPJMESA-O. The full InChI is InChI=1S/C22H26N4O3/c1-3-25(4-2)10-6-11-26-14-24-22-20(21(26)23)19(17-7-5-12-28-17)16-9-8-15(27)13-18(16)29-22/h5,7-9,12-14,19,23,27H,3-4,6,10-11H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol?
(5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol has a molecular weight of 395.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-amino-3-[3-(diethylamino)propyl]-5-(furan-2-yl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol is sourced from PubChem (CID 7641230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).