3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

C17H28N4O3 — CID 124906842

IUPAC3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCN(CC3CC3)[C@H](CCO)C2)c(=O)[nH]1
InChIInChI=1S/C17H28N4O3/c1-13-10-16(23)21(17(24)18-13)8-6-19-5-7-20(11-14-2-3-14)15(12-19)4-9-22/h10,14-15,22H,2-9,11-12H2,1H3,(H,18,24)/t15-/m1/s1
InChIKeyFVHRKDPZZFNXET-OAHLLOKOSA-N
MW336.44 g/mol
LogP-0.38
Rot. Bonds7

About 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 124906842) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID124906842
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCN2CCN(CC3CC3)[C@H](CCO)C2)c(=O)[nH]1
InChIInChI=1S/C17H28N4O3/c1-13-10-16(23)21(17(24)18-13)8-6-19-5-7-20(11-14-2-3-14)15(12-19)4-9-22/h10,14-15,22H,2-9,11-12H2,1H3,(H,18,24)/t15-/m1/s1
InChIKeyFVHRKDPZZFNXET-OAHLLOKOSA-N
XLogP-0.38
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 124906842) is 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCN2CCN(CC3CC3)[C@H](CCO)C2)c(=O)[nH]1.
What is the InChIKey of 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is FVHRKDPZZFNXET-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-10-16(23)21(17(24)18-13)8-6-19-5-7-20(11-14-2-3-14)15(12-19)4-9-22/h10,14-15,22H,2-9,11-12H2,1H3,(H,18,24)/t15-/m1/s1.
What are the key properties of 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione?
3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 336.44 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 124906842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).