3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea

C17H27N5O3 — CID 97476461

IUPAC3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
SMILESCOc1cc(N2CC[C@H]3OCC[C@@]3(CCNC(=O)N(C)C)C2)ncn1
InChIInChI=1S/C17H27N5O3/c1-21(2)16(23)18-7-5-17-6-9-25-13(17)4-8-22(11-17)14-10-15(24-3)20-12-19-14/h10,12-13H,4-9,11H2,1-3H3,(H,18,23)/t13-,17+/m1/s1
InChIKeyPSOWQRNIVBYPKV-DYVFJYSZSA-N
MW349.44 g/mol
LogP1.13
Rot. Bonds5

About 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea

3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea (PubChem CID 97476461) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
PubChem CID97476461
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
SMILESCOc1cc(N2CC[C@H]3OCC[C@@]3(CCNC(=O)N(C)C)C2)ncn1
InChIInChI=1S/C17H27N5O3/c1-21(2)16(23)18-7-5-17-6-9-25-13(17)4-8-22(11-17)14-10-15(24-3)20-12-19-14/h10,12-13H,4-9,11H2,1-3H3,(H,18,23)/t13-,17+/m1/s1
InChIKeyPSOWQRNIVBYPKV-DYVFJYSZSA-N
XLogP1.13
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea with MolForge

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Related Compounds

(3aS,4S,7aS)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97362898
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364981
(3aS,4R,7aS)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97365027
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97949913
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118744836
N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155842628
3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155846010
N-{[4-fluoro-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}oxolane-3-carboxamide
CID 165432333
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 97459823
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97459895
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea
CID 97474790
3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 155901715

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea (CID 97476461) is 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea is COc1cc(N2CC[C@H]3OCC[C@@]3(CCNC(=O)N(C)C)C2)ncn1.
What is the InChIKey of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea?
The InChIKey is PSOWQRNIVBYPKV-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-21(2)16(23)18-7-5-17-6-9-25-13(17)4-8-22(11-17)14-10-15(24-3)20-12-19-14/h10,12-13H,4-9,11H2,1-3H3,(H,18,23)/t13-,17+/m1/s1.
What are the key properties of 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea?
3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea has a molecular weight of 349.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 97476461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).