(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H20N4O — CID 124814237

IUPAC(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3c2ncccn2)o1
InChIInChI=1S/C16H20N4O/c1-12-3-4-13(21-12)11-19-9-5-15-14(19)6-10-20(15)16-17-7-2-8-18-16/h2-4,7-8,14-15H,5-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyKWKMQUNPKHCCEZ-LSDHHAIUSA-N
MW284.36 g/mol
LogP2.23
Rot. Bonds3

About (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 124814237) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID124814237
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CN2CC[C@@H]3[C@@H]2CCN3c2ncccn2)o1
InChIInChI=1S/C16H20N4O/c1-12-3-4-13(21-12)11-19-9-5-15-14(19)6-10-20(15)16-17-7-2-8-18-16/h2-4,7-8,14-15H,5-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyKWKMQUNPKHCCEZ-LSDHHAIUSA-N
XLogP2.23
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171696916
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812825
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124815874
2-[(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97378606
2-[(3aR,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 125196451
(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98821197
(3aS,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386512
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521499
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521497
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777209
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131660413
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131650842

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 124814237) is (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CN2CC[C@@H]3[C@@H]2CCN3c2ncccn2)o1.
What is the InChIKey of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is KWKMQUNPKHCCEZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12-3-4-13(21-12)11-19-9-5-15-14(19)6-10-20(15)16-17-7-2-8-18-16/h2-4,7-8,14-15H,5-6,9-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 284.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 124814237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).