(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C14H14ClN5O3 — CID 8647537

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESNc1nc(N)nc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C14H14ClN5O3/c15-9-1-2-10-7(4-9)3-8(5-22-10)12(21)23-6-11-18-13(16)20-14(17)19-11/h1-2,4,8H,3,5-6H2,(H4,16,17,18,19,20)/t8-/m1/s1
InChIKeyQNNLEBHDROSQGI-MRVPVSSYSA-N
MW335.75 g/mol
LogP0.98
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8647537) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8647537
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESNc1nc(N)nc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C14H14ClN5O3/c15-9-1-2-10-7(4-9)3-8(5-22-10)12(21)23-6-11-18-13(16)20-14(17)19-11/h1-2,4,8H,3,5-6H2,(H4,16,17,18,19,20)/t8-/m1/s1
InChIKeyQNNLEBHDROSQGI-MRVPVSSYSA-N
XLogP0.98
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 99799876
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 102563561
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344350
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8646682
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8651166

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8647537) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Nc1nc(N)nc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QNNLEBHDROSQGI-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-9-1-2-10-7(4-9)3-8(5-22-10)12(21)23-6-11-18-13(16)20-14(17)19-11/h1-2,4,8H,3,5-6H2,(H4,16,17,18,19,20)/t8-/m1/s1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 335.75 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8647537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).