1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C16H20N6O4 — CID 118774263

IUPAC1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C16H20N6O4/c23-12-10-22(7-2-11(12)19-15-17-5-1-6-18-15)14(25)4-9-21-8-3-13(24)20-16(21)26/h1,3,5-6,8,11-12,23H,2,4,7,9-10H2,(H,17,18,19)(H,20,24,26)/t11-,12-/m1/s1
InChIKeyBJDTWBLLXOALMS-VXGBXAGGSA-N
MW360.37 g/mol
LogP-1.21
Rot. Bonds5

About 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 118774263) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID118774263
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C16H20N6O4/c23-12-10-22(7-2-11(12)19-15-17-5-1-6-18-15)14(25)4-9-21-8-3-13(24)20-16(21)26/h1,3,5-6,8,11-12,23H,2,4,7,9-10H2,(H,17,18,19)(H,20,24,26)/t11-,12-/m1/s1
InChIKeyBJDTWBLLXOALMS-VXGBXAGGSA-N
XLogP-1.21
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 118774263) is 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1.
What is the InChIKey of 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is BJDTWBLLXOALMS-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N6O4/c23-12-10-22(7-2-11(12)19-15-17-5-1-6-18-15)14(25)4-9-21-8-3-13(24)20-16(21)26/h1,3,5-6,8,11-12,23H,2,4,7,9-10H2,(H,17,18,19)(H,20,24,26)/t11-,12-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 360.37 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118774263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).